From bbd456229de82fefb1044185ca2de75a3a29930f Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Wed, 5 Nov 2025 12:26:52 -0700 Subject: [PATCH 01/36] Add temperature series plotting script for ISFNT case --- test/tests/val-2i/val-2i_temperature.py | 107 ++++++++++++++++++++++++ 1 file changed, 107 insertions(+) create mode 100644 test/tests/val-2i/val-2i_temperature.py diff --git a/test/tests/val-2i/val-2i_temperature.py b/test/tests/val-2i/val-2i_temperature.py new file mode 100644 index 000000000..21f4014da --- /dev/null +++ b/test/tests/val-2i/val-2i_temperature.py @@ -0,0 +1,107 @@ +import matplotlib.pyplot as plt +import numpy as np +from matplotlib import gridspec +import os +import math + +# This file recreates Figure 3 from M. Shimada, et al., Fus. Eng. Des., 136, 1161 (2018) +# Caption: +# "Temperature profiles used in the modeling for 673, 873, and 973 K. The time constant of 1200 s +# was used to simulate the cool-down process after the TPE plasma exposure. Thermal desorption +# was simulated with the ramp rate (10 K/min) from 293 K to 1173 K and the temperature hold at +# 1173 K for 0.5 h from t = 12000 s to 19190 s." +# Deviations, adjustments, and definitions: +# - Explicit hold times were not given in the figure, or the body text. Only, "slightly different +# plasma exposure time was used to obtain the similar D ion fluence of 5.0 \times 10^25 m^{-2} +# with the different ion flux densities in W53A, W55A, and W26A." So, assuming a constant TPE +# exposure flux, the exposure time was determined by taking the fluence and dividing by the flux +# from Table 1 in the article. This gave a very reasonable approximation to the Figure 3 data. +# - Cool-down period in article figure seems to end at around 300 K, not 293 K. There is a visible dip +# from the cool-down period into the ramp-up. Assuming 293 K is the ambient room temperature +# for the purposes of Newton's law of cooling, and the cool-down period was really stopped at +# around 300 K (as it seems to do), then we'll set the ramp up period to start at 300 K in order +# to keep the function relatively smooth at the end of the cool-down period into the ramp up. +# - Given the 10 K/min ramp rate and the time alloted above for the ramp up, the ramp up temperature +# actually overshoots 1173 K (this is regardless of the starting temperature adjustment above). +# In order to keep the temperature hold period consistent at 0.5 h in the model, the ramp end +# time was set to 17238 s and the final end time set to 19038 s. + +# Changes working directory to script directory (for consistent MooseDocs usage) +script_folder = os.path.dirname(__file__) +os.chdir(script_folder) + +# Necessary parameters +initial_temperature = [673, 873, 973] # K +hold_time = [7183, 6341, 5952] # s +cooling_time_constant = 1200 # s +temperature_room = 293 # K +temperature_min = 300 # K +TDS_start = 12000 # s +TDS_ramp_end = 17238 # s +TDS_end = 19038 # s +final_temperature = 1173 # K +temperature_ramp_rate = 10/60 # K/s + +file_base = 'val-2i_temperature' + +def newton_cool_down(initial_temperature, time_constant, environment_temperature, current_time, start_time=0.0): + """Calculate current temperature of a pre-heated sample over time using Newton's law of cooling + + Args: + initial_temperature (float): starting temperature of the sample (K) + time_constant (float): time constant of heat transfer (s) + environment_temperature (float): temperature of the environment, suitably far from the surface (K) + start_time (float): time when source heating the sample is removed and cooling begins, defaulted to zero (s) + current_time (float): current time (s) + + Returns: + float: current temperature of the sample (K) + """ + return environment_temperature + (initial_temperature - environment_temperature) \ + * math.exp(-(current_time - start_time) / time_constant) + +time_series = [] +cooling_data = [] +for i in range(len(initial_temperature)): + # Build complete time series for all phases + time_series = list(range(0, TDS_end, 1)) + + # Calculate temperature at each point in time + temp = [] + for t in time_series: + if t < hold_time[i]: + # Constant heat source phase + temp.append(initial_temperature[i]) + elif t < TDS_start: + # Cooldown phase + temp.append(newton_cool_down(initial_temperature[i], cooling_time_constant, + temperature_room, t, hold_time[i])) + elif t < TDS_ramp_end: + # Ramp phase + temp.append(temperature_ramp_rate * (t - TDS_start) + temperature_min) + else: + # Final hold phase + temp.append(final_temperature) + + cooling_data.append(temp) + +fig = plt.figure(figsize=[6.5, 5.5]) +gs = gridspec.GridSpec(1, 1) +ax = fig.add_subplot(gs[0]) + +for i in range(len(cooling_data)): + label = "TMAP8 - " + str(initial_temperature[i]) + " K" + ax.plot(time_series, cooling_data[i], linestyle='-', label=label) + +ax.set_xlabel(u'Time [s]', weight='bold') +ax.set_ylabel(u'Temperature [K]', weight='bold') +ax.legend(loc="best") +ax.set_xlim(left=0, right=20001) +start, end = ax.get_xlim() +ax.xaxis.set_ticks(np.arange(start, end, 5000)) +ax.set_ylim(bottom=290, top=1200) +ax.minorticks_on() +ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, right=True) +plt.savefig(f'{file_base}.png', bbox_inches='tight', dpi=300) +plt.close(fig) + From aa7be7dd6523ecdef9f031a1e51c92c1b7e4b792 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 6 Nov 2025 17:03:47 -0700 Subject: [PATCH 02/36] Add initial val-2i input file Confirmed that temperature and diffusivity profiles over time look reasonable, and there is a reasonably high trapped population, but zero mobile concentration. Convergence fails over only a couple of timesteps. --- test/tests/val-2i/val-2i.i | 280 +++++++++++++++++++++++++++++++++++++ 1 file changed, 280 insertions(+) create mode 100644 test/tests/val-2i/val-2i.i diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i new file mode 100644 index 000000000..aa14186ff --- /dev/null +++ b/test/tests/val-2i/val-2i.i @@ -0,0 +1,280 @@ +# General parameters +kB = '${units 1.380649e-23 J/K}' # Boltzmann constant (from PhysicalConstants.h - https://physics.nist.gov/cgi-bin/cuu/Value?r) + +# Model parameters +TPE_hold_time = '${units 7200 s}' +TDS_initial_time = '${units 12000 s}' +TDS_ramp_end = '${units 17238 s}' +simulation_time = '${units 19038 s}' +outputs_initial_time = 1 #'${units 12000 s}' +# step_interval_max = 50 # (-) +# step_interval_mid = 15 # (-) +# step_interval_min = 6 # (-) +# bound_value_max = '${units 2e4 at/mum^3}' +# bound_value_min = '${units -1e-10 at/mum^3}' + +# Diffusion parameters +flux_high = '${units 7.1e21 at/m^2/s -> at/mum^2/s}' +flux_low = '${units 0 at/mum^2/s}' +diffusivity_coefficient = '${fparse ${units 4.1e-7 m^2/s -> mum^2/s} / sqrt(2)}' +E_D = '${units 0.39 eV -> J}' +initial_concentration = '${units 0.0 at/m^3 -> at/mum^3}' # '${units 1e-10 at/m^3 -> at/mum^3}' +width_source = '${units 3.58e-9 m -> mum}' +depth_source = '${units 2.64e-9 m -> mum}' + +# Traps parameters +N = '${units 6.323e28 at/m^3 -> at/mum^3}' +initial_concentration_trap_1 = 2e-3 # (Trap/W) +activation_energy = '${fparse ${units 0.39 eV -> J} / ${kB}}' # Activation energy of D diffusion in W +trapping_energy = '${activation_energy}' # (K) +binding_energy = '${fparse ${units 1.41 eV -> J} / ${kB}}' +detrapping_energy_1 = '${fparse ${trapping_energy} + ${binding_energy}}' # (K) +W_lattice_constant = '${units 3.16e-10 m -> mum}' +trapping_rate_prefactor = '${fparse ${diffusivity_coefficient} / ${W_lattice_constant}^2}' # (1/s) +release_rate_prefactor = '${units 1e13 1/s}' +trap_per_free_1 = 1e6 # (-) + + +# Thermal parameters +temperature_exposure = '${units 400 degC -> K}' +time_constant = '${units 1200 s}' +temperature_TDS = '${units 1173 K}' +temperature_rate = '${fparse ${units 10 K} / ${units 60 s}}' +temperature_ambient = '${units 293 K}' +temperature_min = '${units 300 K}' + +[Mesh] + [cmg] + type = GeneratedMeshGenerator + dim = 1 + nx = 100 + xmax = '${units 0.5 mm -> mum}' + [] +[] + +[Problem] + type = ReferenceResidualProblem + extra_tag_vectors = 'ref' + reference_vector = 'ref' +[] + +[Variables] + [concentration] + order = FIRST + family = LAGRANGE + initial_condition = ${initial_concentration} + [] + [trapped_1] + order = FIRST + family = LAGRANGE + initial_condition = '${fparse initial_concentration_trap_1 * N}' + #outputs = none + [] +[] + +[AuxVariables] + [temperature] + [] +[] + +[AuxKernels] + [temperature_aux] + type = FunctionAux + variable = temperature + function = temperature_function + execute_on = 'initial timestep_end linear' + [] +[] + +[Kernels] + [time_diffusion_implantation] + type = ADTimeDerivative + variable = concentration + extra_vector_tags = ref + [] + [diffusion_implantation] + type = ADMatDiffusion + variable = concentration + diffusivity = diffusivity + extra_vector_tags = ref + [] + [source] + type = ADBodyForce + variable = concentration + function = concentration_source_normal_function + [] + + # trapping kernel + [coupled_time_trap_1] + type = ADCoefCoupledTimeDerivative + variable = concentration + v = trapped_1 + coef = ${trap_per_free_1} + extra_vector_tags = ref + [] +[] + +[NodalKernels] + # First traps + [time_1] + type = TimeDerivativeNodalKernel + variable = trapped_1 + [] + [trapping_1] + type = TrappingNodalKernel + variable = trapped_1 + mobile_concentration = concentration + alpha_t = '${trapping_rate_prefactor}' + trapping_energy = '${trapping_energy}' + N = '${N}' + Ct0 = 0 + temperature = 'temperature' + trap_per_free = ${trap_per_free_1} + extra_vector_tags = ref + [] + [release_1] + type = ReleasingNodalKernel + variable = trapped_1 + alpha_r = '${release_rate_prefactor}' + detrapping_energy = '${detrapping_energy_1}' + temperature = 'temperature' + [] +[] + +[BCs] + [left] + type = ADDirichletBC + variable = concentration + boundary = left + value = 0 + [] + [right] + type = ADDirichletBC + variable = concentration + boundary = right + value = 0 + [] +[] + +[Materials] + [diffusivity_tungsten] + type = ADDerivativeParsedMaterial + property_name = 'diffusivity' + functor_names = 'temperature_function' + functor_symbols = 'temperature_function' + expression = '${diffusivity_coefficient} * exp(- ${E_D} / ${kB} / temperature_function)' + output_properties = 'diffusivity' + [] + [converter_to_regular] + type = MaterialADConverter + ad_props_in = 'diffusivity' + reg_props_out = 'diffusivity_nonAD' + outputs = none + [] +[] + +[Functions] + [temperature_function] + type = ParsedFunction + expression = 'if(t<${TPE_hold_time}, ${temperature_exposure}, + if(t<${TDS_initial_time}, ${temperature_ambient} + + (${temperature_exposure} - ${temperature_ambient}) * + exp(-1.0 * (t - ${TPE_hold_time}) / ${time_constant}), + if(t<${TDS_ramp_end}, ${temperature_rate} * (t - ${TDS_initial_time}) + + ${temperature_min}, + ${temperature_TDS})))' + [] + + [surface_flux_function] + type = ParsedFunction + expression = 'if(t<${TPE_hold_time}, ${flux_high}, ${flux_low})' + [] + + [source_distribution_function] + type = ParsedFunction + expression = '1 / ( ${width_source} * sqrt(2 * pi) ) * exp(-0.5 * ((x - ${depth_source}) / ${width_source} ) ^ 2)' + [] + + [concentration_source_normal_function] + type = ParsedFunction + symbol_names = 'source_distribution_function surface_flux_function' + symbol_values = 'source_distribution_function surface_flux_function' + expression = 'source_distribution_function * surface_flux_function' + [] +[] + +[Postprocessors] + [flux_surface_left] + type = SideDiffusiveFluxIntegral + variable = concentration + diffusivity = 'diffusivity_nonAD' + boundary = 'left' + outputs = none + [] + [scaled_flux_surface_left] + type = ScalePostprocessor + scaling_factor = '${units 1 m^2 -> mum^2}' + value = flux_surface_left + execute_on = 'initial nonlinear linear timestep_end' + outputs = 'console csv exodus' + [] + [flux_surface_right] + type = SideDiffusiveFluxIntegral + variable = concentration + diffusivity = 'diffusivity_nonAD' + boundary = 'right' + outputs = none + [] + [scaled_flux_surface_right] + type = ScalePostprocessor + scaling_factor = '${units 1 m^2 -> mum^2}' + value = flux_surface_right + execute_on = 'initial nonlinear linear timestep_end' + outputs = none + [] +[] + +[Preconditioning] + [SMP] + type = SMP + full = true + [] +[] + +[Executioner] + type = Transient + scheme = bdf2 + solve_type = NEWTON + petsc_options_iname = '-pc_type -snes_type' + petsc_options_value = 'lu vinewtonrsls' + + end_time = ${simulation_time} + line_search = 'none' + automatic_scaling = true + nl_rel_tol = 1e-10 + nl_max_its = 34 + [TimeStepper] + type = IterationAdaptiveDT + dt = 1.0 + iteration_window = 5 + optimal_iterations = 26 + growth_factor = 1.1 + cutback_factor = 0.9 + cutback_factor_at_failure = 0.9 + #timestep_limiting_postprocessor = max_time_step_size + [] +[] + +[Outputs] + file_base = 'val-2i_out' + [csv] + type = CSV + start_time = ${outputs_initial_time} + [] + [exodus] + type = Exodus + start_time = ${outputs_initial_time} + output_material_properties = true + #time_step_interval = 20 + [] +[] From 9d899076e8de8cd4e1ff4b4645baa4f3fa16239c Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Fri, 7 Nov 2025 09:51:30 -0700 Subject: [PATCH 03/36] Refine simple mesh, turn on timestep limiting guidelines in adaptive timestepper, and lower trap_per_free parameter --- test/tests/val-2i/val-2i.i | 33 +++++++++++++++++++++++++-------- 1 file changed, 25 insertions(+), 8 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index aa14186ff..7374411bb 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -6,10 +6,10 @@ TPE_hold_time = '${units 7200 s}' TDS_initial_time = '${units 12000 s}' TDS_ramp_end = '${units 17238 s}' simulation_time = '${units 19038 s}' -outputs_initial_time = 1 #'${units 12000 s}' -# step_interval_max = 50 # (-) -# step_interval_mid = 15 # (-) -# step_interval_min = 6 # (-) +outputs_initial_time = 0 #'${units 12000 s}' +step_interval_max = 50 # (-) +step_interval_mid = 15 # (-) +step_interval_min = 6 # (-) # bound_value_max = '${units 2e4 at/mum^3}' # bound_value_min = '${units -1e-10 at/mum^3}' @@ -32,7 +32,7 @@ detrapping_energy_1 = '${fparse ${trapping_energy} + ${binding_energy}}' # (K) W_lattice_constant = '${units 3.16e-10 m -> mum}' trapping_rate_prefactor = '${fparse ${diffusivity_coefficient} / ${W_lattice_constant}^2}' # (1/s) release_rate_prefactor = '${units 1e13 1/s}' -trap_per_free_1 = 1e6 # (-) +trap_per_free_1 = 1e4 # (-) # Thermal parameters @@ -47,8 +47,8 @@ temperature_min = '${units 300 K}' [cmg] type = GeneratedMeshGenerator dim = 1 - nx = 100 - xmax = '${units 0.5 mm -> mum}' + nx = 500 + xmax = '${units 5e-4 m -> mum}' [] [] @@ -201,6 +201,17 @@ temperature_min = '${units 300 K}' symbol_values = 'source_distribution_function surface_flux_function' expression = 'source_distribution_function * surface_flux_function' [] + + [max_dt_size_function] + type = ParsedFunction + expression = 'if(t<${TDS_initial_time}, ${step_interval_mid}, ${step_interval_min})' + [] + + [max_dt_size_function_coarse] + type = ParsedFunction + expression = 'if(t<${TDS_initial_time}, ${step_interval_mid}, + if(t<${TDS_ramp_end}, ${step_interval_min}, ${step_interval_max}))' + [] [] [Postprocessors] @@ -232,6 +243,12 @@ temperature_min = '${units 300 K}' execute_on = 'initial nonlinear linear timestep_end' outputs = none [] + [max_time_step_size] + type = FunctionValuePostprocessor + function = max_dt_size_function + execute_on = 'initial nonlinear linear timestep_end' + outputs = none + [] [] [Preconditioning] @@ -261,7 +278,7 @@ temperature_min = '${units 300 K}' growth_factor = 1.1 cutback_factor = 0.9 cutback_factor_at_failure = 0.9 - #timestep_limiting_postprocessor = max_time_step_size + timestep_limiting_postprocessor = max_time_step_size [] [] From e10716520d0cea6f7988450f926de16850bab1ef Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Fri, 7 Nov 2025 14:06:52 -0700 Subject: [PATCH 04/36] Add source aux for troubleshooting --- test/tests/val-2i/val-2i.i | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 7374411bb..0ccf909e0 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -75,6 +75,8 @@ temperature_min = '${units 300 K}' [AuxVariables] [temperature] [] + [source] + [] [] [AuxKernels] @@ -84,6 +86,12 @@ temperature_min = '${units 300 K}' function = temperature_function execute_on = 'initial timestep_end linear' [] + [source_aux] + type = FunctionAux + variable = source + function = concentration_source_normal_function + execute_on = 'initial timestep_end linear' + [] [] [Kernels] From b9aebbd65a9334fca9d7fe099591a9a4833c1c84 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Sun, 9 Nov 2025 21:29:49 -0700 Subject: [PATCH 05/36] Allow easier adjustment of font sizes for labels and axes for temperature ploting script --- test/tests/val-2i/val-2i_temperature.py | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/test/tests/val-2i/val-2i_temperature.py b/test/tests/val-2i/val-2i_temperature.py index 21f4014da..e26a6d3d3 100644 --- a/test/tests/val-2i/val-2i_temperature.py +++ b/test/tests/val-2i/val-2i_temperature.py @@ -91,17 +91,23 @@ def newton_cool_down(initial_temperature, time_constant, environment_temperature for i in range(len(cooling_data)): label = "TMAP8 - " + str(initial_temperature[i]) + " K" - ax.plot(time_series, cooling_data[i], linestyle='-', label=label) + ax.plot(time_series, cooling_data[i], linestyle='-', linewidth=4.0, label=label) -ax.set_xlabel(u'Time [s]', weight='bold') -ax.set_ylabel(u'Temperature [K]', weight='bold') -ax.legend(loc="best") +# Font sizes for labels and axes +SMALL_SIZE = 12 +MEDIUM_SIZE = 14 +BIGGER_SIZE = 16 + +ax.set_xlabel(u'Time [s]', weight='bold', fontsize=BIGGER_SIZE) +ax.set_ylabel(u'Temperature [K]', weight='bold', fontsize=BIGGER_SIZE) +ax.legend(loc="best", fontsize=SMALL_SIZE) ax.set_xlim(left=0, right=20001) start, end = ax.get_xlim() ax.xaxis.set_ticks(np.arange(start, end, 5000)) ax.set_ylim(bottom=290, top=1200) ax.minorticks_on() -ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, right=True) +ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, + right=True, labelsize=MEDIUM_SIZE) plt.savefig(f'{file_base}.png', bbox_inches='tight', dpi=300) plt.close(fig) From 16342f778b38693878af7aa2957e78ff144463a1 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 10 Nov 2025 12:15:31 -0700 Subject: [PATCH 06/36] Add lower bounds for concentration and trapped_1 variables --- test/tests/val-2i/val-2i.i | 25 +++++++++++++++++++++++-- 1 file changed, 23 insertions(+), 2 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 0ccf909e0..727a318ca 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -10,8 +10,8 @@ outputs_initial_time = 0 #'${units 12000 s}' step_interval_max = 50 # (-) step_interval_mid = 15 # (-) step_interval_min = 6 # (-) -# bound_value_max = '${units 2e4 at/mum^3}' -# bound_value_min = '${units -1e-10 at/mum^3}' +#bound_value_max = '${units 2e4 at/mum^3}' +bound_value_min = '${units -1e-10 at/mum^3}' # Diffusion parameters flux_high = '${units 7.1e21 at/m^2/s -> at/mum^2/s}' @@ -58,6 +58,23 @@ temperature_min = '${units 300 K}' reference_vector = 'ref' [] +[Bounds] + [concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy + bounded_variable = concentration + bound_type = lower + bound_value = ${bound_value_min} + [] + [trapped_1_lower_bound] + type = ConstantBounds + variable = bounds_dummy + bounded_variable = trapped_1 + bound_type = lower + bound_value = ${bound_value_min} + [] +[] + [Variables] [concentration] order = FIRST @@ -77,6 +94,10 @@ temperature_min = '${units 300 K}' [] [source] [] + [bounds_dummy] + order = FIRST + family = LAGRANGE + [] [] [AuxKernels] From 245890c8b4d63cae874013465951cd5d3475e43a Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 10 Nov 2025 12:16:44 -0700 Subject: [PATCH 07/36] Add reflection coefficient impact to source term to be more consistent with paper --- test/tests/val-2i/val-2i.i | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 727a318ca..c8b3b1f51 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -16,6 +16,8 @@ bound_value_min = '${units -1e-10 at/mum^3}' # Diffusion parameters flux_high = '${units 7.1e21 at/m^2/s -> at/mum^2/s}' flux_low = '${units 0 at/mum^2/s}' +reflection_coefficient = 0.90 # (-) +transmission_coefficient = '${fparse 1 - ${reflection_coefficient}}' # (-) diffusivity_coefficient = '${fparse ${units 4.1e-7 m^2/s -> mum^2/s} / sqrt(2)}' E_D = '${units 0.39 eV -> J}' initial_concentration = '${units 0.0 at/m^3 -> at/mum^3}' # '${units 1e-10 at/m^3 -> at/mum^3}' @@ -226,9 +228,9 @@ temperature_min = '${units 300 K}' [concentration_source_normal_function] type = ParsedFunction - symbol_names = 'source_distribution_function surface_flux_function' - symbol_values = 'source_distribution_function surface_flux_function' - expression = 'source_distribution_function * surface_flux_function' + symbol_names = 'source_distribution_function surface_flux_function transmission_coefficient' + symbol_values = 'source_distribution_function surface_flux_function ${transmission_coefficient}' + expression = 'source_distribution_function * surface_flux_function * transmission_coefficient' [] [max_dt_size_function] From a0f80af120e58ae93acf07b493ad5546e70013f3 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 10 Nov 2025 12:19:10 -0700 Subject: [PATCH 08/36] Parameter adjustments to be more consistent with paper usage of trap concentration, and other parameter adjustments for clarity --- test/tests/val-2i/val-2i.i | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index c8b3b1f51..6eee250ff 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -26,19 +26,18 @@ depth_source = '${units 2.64e-9 m -> mum}' # Traps parameters N = '${units 6.323e28 at/m^3 -> at/mum^3}' -initial_concentration_trap_1 = 2e-3 # (Trap/W) -activation_energy = '${fparse ${units 0.39 eV -> J} / ${kB}}' # Activation energy of D diffusion in W -trapping_energy = '${activation_energy}' # (K) +trapping_energy = '${fparse ${units 0.39 eV -> J} / ${kB}}' binding_energy = '${fparse ${units 1.41 eV -> J} / ${kB}}' detrapping_energy_1 = '${fparse ${trapping_energy} + ${binding_energy}}' # (K) W_lattice_constant = '${units 3.16e-10 m -> mum}' +trapping_site_fraction_1 = 0.002 # (-) trapping_rate_prefactor = '${fparse ${diffusivity_coefficient} / ${W_lattice_constant}^2}' # (1/s) release_rate_prefactor = '${units 1e13 1/s}' trap_per_free_1 = 1e4 # (-) # Thermal parameters -temperature_exposure = '${units 400 degC -> K}' +temperature_exposure = '${units 673 K}' time_constant = '${units 1200 s}' temperature_TDS = '${units 1173 K}' temperature_rate = '${fparse ${units 10 K} / ${units 60 s}}' @@ -86,7 +85,7 @@ temperature_min = '${units 300 K}' [trapped_1] order = FIRST family = LAGRANGE - initial_condition = '${fparse initial_concentration_trap_1 * N}' + #initial_condition = '${fparse initial_concentration_trap_1 * trapping_site_fraction_1 * N}' #outputs = none [] [] @@ -158,7 +157,7 @@ temperature_min = '${units 300 K}' alpha_t = '${trapping_rate_prefactor}' trapping_energy = '${trapping_energy}' N = '${N}' - Ct0 = 0 + Ct0 = '${trapping_site_fraction_1}' temperature = 'temperature' trap_per_free = ${trap_per_free_1} extra_vector_tags = ref From 28ebe600527aed09c362989805bad1a3d45b29ed Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 10 Nov 2025 13:43:46 -0700 Subject: [PATCH 09/36] Switch to CartesianMeshGenerator to refine in source region a bit better --- test/tests/val-2i/val-2i.i | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 6eee250ff..301ef241d 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -46,10 +46,14 @@ temperature_min = '${units 300 K}' [Mesh] [cmg] - type = GeneratedMeshGenerator + nx_scale = 2 + type = CartesianMeshGenerator dim = 1 - nx = 500 - xmax = '${units 5e-4 m -> mum}' + dx = '${fparse 10 * ${units 1.79e-9 m -> mum}} + ${units 1e-9 m -> mum} ${units 1e-8 m -> mum} ${units 1e-7 m -> mum} ${units 1e-6 m -> mum} ${units 3.8711e-6 m -> mum} ${units 5e-6 m -> mum} ${fparse 9 * ${units 1e-5 m -> mum}} ${fparse 4 * ${units 1e-4 m -> mum}}' + ix = '${fparse 10 * ${nx_scale}} + ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 50 * ${nx_scale}} ${fparse 50 * ${nx_scale}} ${fparse 50 * ${nx_scale}}' + subdomain_id = '0 0 0 0 0 0 0 0 0' [] [] From 65bcff6e2657e965cf8a7d614ce933e0c41838b8 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 10 Nov 2025 21:54:02 -0700 Subject: [PATCH 10/36] Adjust trap_per_free and refine in implantation region to get to 8148 s --- test/tests/val-2i/val-2i.i | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 301ef241d..81fb4b472 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -33,7 +33,7 @@ W_lattice_constant = '${units 3.16e-10 m -> mum}' trapping_site_fraction_1 = 0.002 # (-) trapping_rate_prefactor = '${fparse ${diffusivity_coefficient} / ${W_lattice_constant}^2}' # (1/s) release_rate_prefactor = '${units 1e13 1/s}' -trap_per_free_1 = 1e4 # (-) +trap_per_free_1 = 1e6 # (-) # Thermal parameters @@ -49,7 +49,7 @@ temperature_min = '${units 300 K}' nx_scale = 2 type = CartesianMeshGenerator dim = 1 - dx = '${fparse 10 * ${units 1.79e-9 m -> mum}} + dx = '${fparse 15 * ${units 1.79e-9 m -> mum}} ${units 1e-9 m -> mum} ${units 1e-8 m -> mum} ${units 1e-7 m -> mum} ${units 1e-6 m -> mum} ${units 3.8711e-6 m -> mum} ${units 5e-6 m -> mum} ${fparse 9 * ${units 1e-5 m -> mum}} ${fparse 4 * ${units 1e-4 m -> mum}}' ix = '${fparse 10 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 1 * ${nx_scale}} ${fparse 50 * ${nx_scale}} ${fparse 50 * ${nx_scale}} ${fparse 50 * ${nx_scale}}' From 7f15e92668bc860c8ebbc9910894341c7b321ccb Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 11 Nov 2025 11:05:28 -0700 Subject: [PATCH 11/36] Adjust tolerances to get case running and add initial plotting script --- test/tests/val-2i/comparison_val-2i.py | 78 ++++++++++++++++++++++++++ test/tests/val-2i/val-2i.i | 15 ++--- 2 files changed, 83 insertions(+), 10 deletions(-) create mode 100644 test/tests/val-2i/comparison_val-2i.py diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py new file mode 100644 index 000000000..e240edb6c --- /dev/null +++ b/test/tests/val-2i/comparison_val-2i.py @@ -0,0 +1,78 @@ +import matplotlib.pyplot as plt +import numpy as np +from matplotlib import gridspec +import pandas as pd +from scipy import special +import os + +# Changes working directory to script directory (for consistent MooseDocs usage) +script_folder = os.path.dirname(__file__) +os.chdir(script_folder) + +# Read simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/val-2i_673_out.csv" +else: # if in test folder + csv_folder = "./val-2i_673_out.csv" +simulation_673_data = pd.read_csv(csv_folder) +simulation_time_673 = simulation_673_data['time'] +simulation_flux_left_673 = simulation_673_data['scaled_flux_surface_left'] + +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/val-2i_873_out.csv" +else: # if in test folder + csv_folder = "./val-2i_873_out.csv" +simulation_873_data = pd.read_csv(csv_folder) +simulation_time_873 = simulation_873_data['time'] +simulation_flux_left_873 = simulation_873_data['scaled_flux_surface_left'] + +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/val-2i_973_out.csv" +else: # if in test folder + csv_folder = "./val-2i_973_out.csv" +simulation_973_data = pd.read_csv(csv_folder) +simulation_time_973 = simulation_973_data['time'] +simulation_flux_left_973 = simulation_973_data['scaled_flux_surface_left'] + + +# Read experiment data +# if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +# csv_folder = "../../../../test/tests/val-2i/gold/experiment_data_paper.csv" +# else: # if in test folder +# csv_folder = "./gold/experiment_data_paper.csv" +# experiment_data = pd.read_csv(csv_folder) +# experiment_time = experiment_data['time (s)'] +# experiment_flux = experiment_data['flux (atom/m^2/s)'] + + +file_base = 'val-2i_comparison' +############################ desorption flux atom/m$^2$/s ############################ +fig = plt.figure(figsize=[6.5, 5.5]) +gs = gridspec.GridSpec(1, 1) +ax = fig.add_subplot(gs[0]) + +ax.semilogy(simulation_time_673-12000, simulation_flux_left_673, linestyle='-', label=r"673 K", c='blue', linewidth=3.0) +ax.semilogy(simulation_time_873-12000, simulation_flux_left_873, linestyle='-', label=r"873 K", c='red', linewidth=3.0) +ax.semilogy(simulation_time_973-12000, simulation_flux_left_973, linestyle='-', label=r"973 K", c='green', linewidth=3.0) + +# Font sizes for labels and axes +SMALL_SIZE = 12 +MEDIUM_SIZE = 14 +BIGGER_SIZE = 16 + +ax.set_xlabel(u'Time (s)', weight='bold', fontsize=BIGGER_SIZE) +ax.set_ylabel(u"Desorption flux (H$_2$/m$^2$/s)", weight='bold', fontsize=BIGGER_SIZE) +ax.legend(loc="upper left", fontsize=SMALL_SIZE) +ax.set_ylim(bottom=1e16, top=4.0e18) +ax.set_xlim(left=0,right=7200) +ax.xaxis.set_ticks(np.arange(0, 7205, 1800)) +plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) +# tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP7, simulation_flux_left_TMAP7/2 + flux_environment) +# RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux)**2) ) +# RMSPE = RMSE*100/np.mean(experiment_flux) +# ax.text(6000.0,0.85e18, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') +ax.minorticks_on() +ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, + right=True, labelsize=MEDIUM_SIZE) +plt.savefig(f'{file_base}.png', bbox_inches='tight', dpi=300) +plt.close(fig) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 81fb4b472..c7f8e4b57 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -6,7 +6,7 @@ TPE_hold_time = '${units 7200 s}' TDS_initial_time = '${units 12000 s}' TDS_ramp_end = '${units 17238 s}' simulation_time = '${units 19038 s}' -outputs_initial_time = 0 #'${units 12000 s}' +outputs_initial_time = '${units 12000 s}' step_interval_max = 50 # (-) step_interval_mid = 15 # (-) step_interval_min = 6 # (-) @@ -240,12 +240,6 @@ temperature_min = '${units 300 K}' type = ParsedFunction expression = 'if(t<${TDS_initial_time}, ${step_interval_mid}, ${step_interval_min})' [] - - [max_dt_size_function_coarse] - type = ParsedFunction - expression = 'if(t<${TDS_initial_time}, ${step_interval_mid}, - if(t<${TDS_ramp_end}, ${step_interval_min}, ${step_interval_max}))' - [] [] [Postprocessors] @@ -302,7 +296,8 @@ temperature_min = '${units 300 K}' end_time = ${simulation_time} line_search = 'none' automatic_scaling = true - nl_rel_tol = 1e-10 + nl_rel_tol = 1e-08 + nl_abs_tol = 1e-10 nl_max_its = 34 [TimeStepper] type = IterationAdaptiveDT @@ -317,7 +312,7 @@ temperature_min = '${units 300 K}' [] [Outputs] - file_base = 'val-2i_out' + file_base = 'val-2i_${temperature_exposure}_out' [csv] type = CSV start_time = ${outputs_initial_time} @@ -326,6 +321,6 @@ temperature_min = '${units 300 K}' type = Exodus start_time = ${outputs_initial_time} output_material_properties = true - #time_step_interval = 20 + time_step_interval = 20 [] [] From fd73aa03ffb3699bcd6f17585e7d41c8bb43371f Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 24 Nov 2025 14:42:27 -0700 Subject: [PATCH 12/36] Make adjustments to better match simulation and presentation of results with the source publication --- test/tests/val-2i/comparison_val-2i.py | 2 +- test/tests/val-2i/val-2i.i | 7 +++---- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index e240edb6c..60b843a61 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -63,7 +63,7 @@ ax.set_xlabel(u'Time (s)', weight='bold', fontsize=BIGGER_SIZE) ax.set_ylabel(u"Desorption flux (H$_2$/m$^2$/s)", weight='bold', fontsize=BIGGER_SIZE) ax.legend(loc="upper left", fontsize=SMALL_SIZE) -ax.set_ylim(bottom=1e16, top=4.0e18) +ax.set_ylim(bottom=5e15, top=4.0e18) ax.set_xlim(left=0,right=7200) ax.xaxis.set_ticks(np.arange(0, 7205, 1800)) plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index c7f8e4b57..e970fde7a 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -5,10 +5,9 @@ kB = '${units 1.380649e-23 J/K}' # Boltzmann constant (from PhysicalConstants.h TPE_hold_time = '${units 7200 s}' TDS_initial_time = '${units 12000 s}' TDS_ramp_end = '${units 17238 s}' -simulation_time = '${units 19038 s}' +simulation_time = '${units 19200 s}' outputs_initial_time = '${units 12000 s}' -step_interval_max = 50 # (-) -step_interval_mid = 15 # (-) +step_interval_max = 15 # (-) step_interval_min = 6 # (-) #bound_value_max = '${units 2e4 at/mum^3}' bound_value_min = '${units -1e-10 at/mum^3}' @@ -238,7 +237,7 @@ temperature_min = '${units 300 K}' [max_dt_size_function] type = ParsedFunction - expression = 'if(t<${TDS_initial_time}, ${step_interval_mid}, ${step_interval_min})' + expression = 'if(t<${TDS_initial_time}, ${step_interval_max}, ${step_interval_min})' [] [] From dea88e4204d8807eb66066a656ec9b38fb585c09 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 24 Nov 2025 14:54:04 -0700 Subject: [PATCH 13/36] Adjustments to clean up commented out items or otherwise unnecessary settings in input file, that did not impact results. --- test/tests/val-2i/val-2i.i | 12 ++++-------- 1 file changed, 4 insertions(+), 8 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index e970fde7a..230400359 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -9,8 +9,7 @@ simulation_time = '${units 19200 s}' outputs_initial_time = '${units 12000 s}' step_interval_max = 15 # (-) step_interval_min = 6 # (-) -#bound_value_max = '${units 2e4 at/mum^3}' -bound_value_min = '${units -1e-10 at/mum^3}' +bound_value_min = '${units 1e-10 at/mum^3}' # Diffusion parameters flux_high = '${units 7.1e21 at/m^2/s -> at/mum^2/s}' @@ -19,7 +18,7 @@ reflection_coefficient = 0.90 # (-) transmission_coefficient = '${fparse 1 - ${reflection_coefficient}}' # (-) diffusivity_coefficient = '${fparse ${units 4.1e-7 m^2/s -> mum^2/s} / sqrt(2)}' E_D = '${units 0.39 eV -> J}' -initial_concentration = '${units 0.0 at/m^3 -> at/mum^3}' # '${units 1e-10 at/m^3 -> at/mum^3}' +initial_concentration = '${units 0.0 at/m^3 -> at/mum^3}' width_source = '${units 3.58e-9 m -> mum}' depth_source = '${units 2.64e-9 m -> mum}' @@ -88,8 +87,7 @@ temperature_min = '${units 300 K}' [trapped_1] order = FIRST family = LAGRANGE - #initial_condition = '${fparse initial_concentration_trap_1 * trapping_site_fraction_1 * N}' - #outputs = none + outputs = none [] [] @@ -137,7 +135,7 @@ temperature_min = '${units 300 K}' function = concentration_source_normal_function [] - # trapping kernel + # Trapping kernel [coupled_time_trap_1] type = ADCoefCoupledTimeDerivative variable = concentration @@ -295,9 +293,7 @@ temperature_min = '${units 300 K}' end_time = ${simulation_time} line_search = 'none' automatic_scaling = true - nl_rel_tol = 1e-08 nl_abs_tol = 1e-10 - nl_max_its = 34 [TimeStepper] type = IterationAdaptiveDT dt = 1.0 From e53fd5833898b71aa6de1d3b74abe5690793a3ce Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 25 Nov 2025 15:28:52 -0700 Subject: [PATCH 14/36] Add TMAP4 run data to plot comparison script --- test/tests/val-2i/comparison_val-2i.py | 20 +- test/tests/val-2i/tmap4_data.csv | 721 +++++++++++++++++++++++++ 2 files changed, 740 insertions(+), 1 deletion(-) create mode 100644 test/tests/val-2i/tmap4_data.csv diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 60b843a61..798546ad4 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -9,7 +9,7 @@ script_folder = os.path.dirname(__file__) os.chdir(script_folder) -# Read simulation data +# Read TMAP8 simulation data if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/val-2i_673_out.csv" else: # if in test folder @@ -34,6 +34,17 @@ simulation_time_973 = simulation_973_data['time'] simulation_flux_left_973 = simulation_973_data['scaled_flux_surface_left'] +# Read TMAP4 simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/tmap4_data.csv" +else: # if in test folder + csv_folder = "./tmap4_data.csv" +simulation_TMAP4_data = pd.read_csv(csv_folder) +simulation_time_TMAP4 = simulation_TMAP4_data['time'] +simulation_temperature_TMAP4 = simulation_TMAP4_data['temperature'] +simulation_flux_TMAP4_673 = simulation_TMAP4_data['TMAP - 400C'] +simulation_flux_TMAP4_873 = simulation_TMAP4_data['TMAP - 600C'] +simulation_flux_TMAP4_973 = simulation_TMAP4_data['TMAP - 700C'] # Read experiment data # if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -51,10 +62,17 @@ gs = gridspec.GridSpec(1, 1) ax = fig.add_subplot(gs[0]) +# TMAP8 ax.semilogy(simulation_time_673-12000, simulation_flux_left_673, linestyle='-', label=r"673 K", c='blue', linewidth=3.0) ax.semilogy(simulation_time_873-12000, simulation_flux_left_873, linestyle='-', label=r"873 K", c='red', linewidth=3.0) ax.semilogy(simulation_time_973-12000, simulation_flux_left_973, linestyle='-', label=r"973 K", c='green', linewidth=3.0) +# TMAP4 +ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_673, linestyle='--', label=r"TMAP4 - 673 K", c='blue', linewidth=3.0) +ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_873, linestyle='--', label=r"TMAP4 - 873 K", c='red', linewidth=3.0) +ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_973, linestyle='--', label=r"TMAP4 - 973 K", c='green', linewidth=3.0) + + # Font sizes for labels and axes SMALL_SIZE = 12 MEDIUM_SIZE = 14 diff --git a/test/tests/val-2i/tmap4_data.csv b/test/tests/val-2i/tmap4_data.csv new file mode 100644 index 000000000..9c1b5d635 --- /dev/null +++ b/test/tests/val-2i/tmap4_data.csv @@ -0,0 +1,721 @@ +time,temperature,TMAP - 400C,TMAP - 600C,TMAP - 700C +0.00E+00,3.00E+02,2.71E+00,2.80E-06,7.87E-10 +1.00E+01,2.95E+02,8.27E-01,1.50E-06,1.07E-09 +2.00E+01,2.96E+02,1.21E+00,2.05E-06,1.46E-09 +3.00E+01,2.98E+02,1.75E+00,2.79E-06,1.97E-09 +4.00E+01,3.00E+02,2.54E+00,3.77E-06,2.66E-09 +5.00E+01,3.01E+02,3.68E+00,5.09E-06,3.58E-09 +6.00E+01,3.03E+02,5.30E+00,6.85E-06,4.80E-09 +7.00E+01,3.05E+02,7.61E+00,9.18E-06,6.42E-09 +8.00E+01,3.06E+02,1.09E+01,1.23E-05,8.55E-09 +9.00E+01,3.08E+02,1.56E+01,1.64E-05,1.14E-08 +1.00E+02,3.10E+02,2.22E+01,2.17E-05,1.50E-08 +1.10E+02,3.11E+02,3.15E+01,2.88E-05,1.98E-08 +1.20E+02,3.13E+02,4.46E+01,3.80E-05,2.61E-08 +1.30E+02,3.15E+02,6.29E+01,5.00E-05,3.43E-08 +1.40E+02,3.16E+02,8.85E+01,6.56E-05,4.48E-08 +1.50E+02,3.18E+02,1.24E+02,8.59E-05,5.85E-08 +1.60E+02,3.20E+02,1.74E+02,1.12E-04,7.61E-08 +1.70E+02,3.21E+02,2.42E+02,1.46E-04,9.88E-08 +1.80E+02,3.23E+02,3.36E+02,1.90E-04,1.28E-07 +1.90E+02,3.25E+02,4.66E+02,2.46E-04,1.65E-07 +2.00E+02,3.26E+02,6.44E+02,3.18E-04,2.13E-07 +2.10E+02,3.28E+02,8.87E+02,4.10E-04,2.73E-07 +2.20E+02,3.30E+02,1.22E+03,5.27E-04,3.50E-07 +2.30E+02,3.31E+02,1.67E+03,6.76E-04,4.47E-07 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+7.17E+03,1.17E+03,1.90E+16,4.72E+15,1.10E+16 +7.18E+03,1.17E+03,1.89E+16,4.69E+15,1.09E+16 +7.19E+03,1.17E+03,1.88E+16,4.66E+15, From eeda1aed1584250655d496236620581e1a42b3dc Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 25 Nov 2025 16:08:46 -0700 Subject: [PATCH 15/36] Add Masa's experimental data for comparison Use random sampling to reduce the density of the scatter plot of the experimental data - similar to what Masa's doing in the paper. Cannot tell what approach he is using the reduce the plot density. As of this change, 10% of the data will be sampled and shown on the plot using the random sampler. --- test/tests/val-2i/comparison_val-2i.py | 31 +- test/tests/val-2i/experimental_data.csv | 3490 +++++++++++++++++++++++ 2 files changed, 3512 insertions(+), 9 deletions(-) create mode 100644 test/tests/val-2i/experimental_data.csv diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 798546ad4..c650d6924 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -47,13 +47,21 @@ simulation_flux_TMAP4_973 = simulation_TMAP4_data['TMAP - 700C'] # Read experiment data -# if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder -# csv_folder = "../../../../test/tests/val-2i/gold/experiment_data_paper.csv" -# else: # if in test folder -# csv_folder = "./gold/experiment_data_paper.csv" -# experiment_data = pd.read_csv(csv_folder) -# experiment_time = experiment_data['time (s)'] -# experiment_flux = experiment_data['flux (atom/m^2/s)'] +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/experimental_data.csv" +else: # if in test folder + csv_folder = "./experimental_data.csv" +experiment_data = pd.read_csv(csv_folder) +experiment_time = experiment_data['time'] +experiment_temperature = experiment_data['temperature'] +experiment_flux_673 = experiment_data['Exp - 400C'] +experiment_flux_873 = experiment_data['Exp - 600C'] +experiment_flux_973 = experiment_data['Exp - 700C'] + +# Setup mask using a random sampling method to reduce density of scatter plot points in experimental +# data (there is a lot of "noise"). +# These preserve 10% of the data points. (adjusted within the 'size' parameter). +mask = np.random.choice(len(experiment_flux_673), size=int(len(experiment_flux_673) * 0.1), replace=False) file_base = 'val-2i_comparison' @@ -72,16 +80,21 @@ ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_873, linestyle='--', label=r"TMAP4 - 873 K", c='red', linewidth=3.0) ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_973, linestyle='--', label=r"TMAP4 - 973 K", c='green', linewidth=3.0) +# Experimental Data +ax.scatter(experiment_time[mask], experiment_flux_673[mask], marker='o', label=r"Exp - 673 K", c='blue') +ax.scatter(experiment_time[mask], experiment_flux_873[mask], marker='o', label=r"Exp - 873 K", c='red') +ax.scatter(experiment_time[mask], experiment_flux_973[mask], marker='o', label=r"Exp - 973 K", c='green') + # Font sizes for labels and axes -SMALL_SIZE = 12 +SMALL_SIZE = 10 MEDIUM_SIZE = 14 BIGGER_SIZE = 16 ax.set_xlabel(u'Time (s)', weight='bold', fontsize=BIGGER_SIZE) ax.set_ylabel(u"Desorption flux (H$_2$/m$^2$/s)", weight='bold', fontsize=BIGGER_SIZE) ax.legend(loc="upper left", fontsize=SMALL_SIZE) -ax.set_ylim(bottom=5e15, top=4.0e18) +ax.set_ylim(bottom=6e15, top=4.0e18) ax.set_xlim(left=0,right=7200) ax.xaxis.set_ticks(np.arange(0, 7205, 1800)) plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) diff --git a/test/tests/val-2i/experimental_data.csv b/test/tests/val-2i/experimental_data.csv new file mode 100644 index 000000000..fe6283ca4 --- /dev/null +++ b/test/tests/val-2i/experimental_data.csv @@ -0,0 +1,3490 @@ +time,temperature,Exp - 400C,Exp - 600C,Exp - 700C +0.00E+00,2.95E+02,1.25E+15,8.36E+14,5.22E+15 +2.06E+00,2.95E+02,3.29E+15,2.35E+15,2.56E+15 +4.13E+00,2.95E+02,1.57E+15,1.36E+15,5.74E+15 +6.19E+00,2.95E+02,8.46E+04,4.70E+14,2.09E+15 +8.26E+00,2.95E+02,8.46E+04,8.46E+04,5.07E+15 +1.03E+01,2.95E+02,5.22E+13,8.46E+04,3.34E+15 +1.24E+01,2.95E+02,8.46E+04,8.46E+04,5.22E+15 +1.45E+01,2.95E+02,8.46E+04,8.46E+04,2.87E+15 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ax.semilogy(simulation_time_973-12000, simulation_flux_left_973, linestyle='-', label=r"973 K", c='green', linewidth=3.0) # TMAP4 -ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_673, linestyle='--', label=r"TMAP4 - 673 K", c='blue', linewidth=3.0) -ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_873, linestyle='--', label=r"TMAP4 - 873 K", c='red', linewidth=3.0) -ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_973, linestyle='--', label=r"TMAP4 - 973 K", c='green', linewidth=3.0) +ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_673, linestyle='--', label=r"TMAP4 - 673 K", c='blue', linewidth=3.0, alpha=0.7) +ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_873, linestyle='--', label=r"TMAP4 - 873 K", c='red', linewidth=3.0, alpha=0.7) +ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_973, linestyle='--', label=r"TMAP4 - 973 K", c='green', linewidth=3.0, alpha=0.7) # Experimental Data -ax.scatter(experiment_time[mask], experiment_flux_673[mask], marker='o', label=r"Exp - 673 K", c='blue') -ax.scatter(experiment_time[mask], experiment_flux_873[mask], marker='o', label=r"Exp - 873 K", c='red') -ax.scatter(experiment_time[mask], experiment_flux_973[mask], marker='o', label=r"Exp - 973 K", c='green') +s = (3.0)**2 +ax.scatter(experiment_time[mask], experiment_flux_673[mask], marker='o', s=s, label=r"Exp - 673 K", c='blue') +ax.scatter(experiment_time[mask], experiment_flux_873[mask], marker='o', s=s, label=r"Exp - 873 K", c='red') +ax.scatter(experiment_time[mask], experiment_flux_973[mask], marker='o', s=s, label=r"Exp - 973 K", c='green') # Font sizes for labels and axes @@ -102,8 +103,9 @@ # RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux)**2) ) # RMSPE = RMSE*100/np.mean(experiment_flux) # ax.text(6000.0,0.85e18, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') -ax.minorticks_on() ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, right=True, labelsize=MEDIUM_SIZE) +ax.grid(True, which='minor', color='0.9', linestyle='--') +ax.set_axisbelow(True) # Ensures that grid is drawn behind data. Without this, sometimes the grid is seen atop marker points. plt.savefig(f'{file_base}.png', bbox_inches='tight', dpi=300) plt.close(fig) From 6a83aedda7efa8423ba18c0b7f911fa868e92c80 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 22 Jan 2026 11:14:36 -0700 Subject: [PATCH 17/36] Apply suggestions from code review Co-authored-by: Pierre-Clement Simon --- test/tests/val-2i/val-2i.i | 8 +++++--- test/tests/val-2i/val-2i_temperature.py | 12 ++++++------ 2 files changed, 11 insertions(+), 9 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 230400359..6be827548 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -11,17 +11,19 @@ step_interval_max = 15 # (-) step_interval_min = 6 # (-) bound_value_min = '${units 1e-10 at/mum^3}' -# Diffusion parameters +# Implantation parameters flux_high = '${units 7.1e21 at/m^2/s -> at/mum^2/s}' flux_low = '${units 0 at/mum^2/s}' reflection_coefficient = 0.90 # (-) transmission_coefficient = '${fparse 1 - ${reflection_coefficient}}' # (-) -diffusivity_coefficient = '${fparse ${units 4.1e-7 m^2/s -> mum^2/s} / sqrt(2)}' -E_D = '${units 0.39 eV -> J}' initial_concentration = '${units 0.0 at/m^3 -> at/mum^3}' width_source = '${units 3.58e-9 m -> mum}' depth_source = '${units 2.64e-9 m -> mum}' +# Diffusion parameters +diffusivity_coefficient = '${fparse ${units 4.1e-7 m^2/s -> mum^2/s} / sqrt(2)}' +E_D = '${units 0.39 eV -> J}' + # Traps parameters N = '${units 6.323e28 at/m^3 -> at/mum^3}' trapping_energy = '${fparse ${units 0.39 eV -> J} / ${kB}}' diff --git a/test/tests/val-2i/val-2i_temperature.py b/test/tests/val-2i/val-2i_temperature.py index e26a6d3d3..46d476258 100644 --- a/test/tests/val-2i/val-2i_temperature.py +++ b/test/tests/val-2i/val-2i_temperature.py @@ -67,23 +67,23 @@ def newton_cool_down(initial_temperature, time_constant, environment_temperature time_series = list(range(0, TDS_end, 1)) # Calculate temperature at each point in time - temp = [] + temperature = [] for t in time_series: if t < hold_time[i]: # Constant heat source phase - temp.append(initial_temperature[i]) + temperature.append(initial_temperature[i]) elif t < TDS_start: # Cooldown phase - temp.append(newton_cool_down(initial_temperature[i], cooling_time_constant, + temperature.append(newton_cool_down(initial_temperature[i], cooling_time_constant, temperature_room, t, hold_time[i])) elif t < TDS_ramp_end: # Ramp phase - temp.append(temperature_ramp_rate * (t - TDS_start) + temperature_min) + temperature.append(temperature_ramp_rate * (t - TDS_start) + temperature_min) else: # Final hold phase - temp.append(final_temperature) + temperature.append(final_temperature) - cooling_data.append(temp) + cooling_data.append(temperature) fig = plt.figure(figsize=[6.5, 5.5]) gs = gridspec.GridSpec(1, 1) From c9f11bc54c69327ec8c68f01103896e9762d03ac Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 22 Jan 2026 11:49:32 -0700 Subject: [PATCH 18/36] Add units to experimental and TMAP4 data for val-2i --- test/tests/val-2i/comparison_val-2i.py | 20 ++++++++++---------- test/tests/val-2i/experimental_data.csv | 4 ++-- test/tests/val-2i/tmap4_data.csv | 2 +- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index e8848e309..5ae3b4f61 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -40,11 +40,11 @@ else: # if in test folder csv_folder = "./tmap4_data.csv" simulation_TMAP4_data = pd.read_csv(csv_folder) -simulation_time_TMAP4 = simulation_TMAP4_data['time'] -simulation_temperature_TMAP4 = simulation_TMAP4_data['temperature'] -simulation_flux_TMAP4_673 = simulation_TMAP4_data['TMAP - 400C'] -simulation_flux_TMAP4_873 = simulation_TMAP4_data['TMAP - 600C'] -simulation_flux_TMAP4_973 = simulation_TMAP4_data['TMAP - 700C'] +simulation_time_TMAP4 = simulation_TMAP4_data['time (s)'] +simulation_temperature_TMAP4 = simulation_TMAP4_data['temperature (K)'] +simulation_flux_TMAP4_673 = simulation_TMAP4_data['TMAP - 400C (D m^-2 s^-1)'] +simulation_flux_TMAP4_873 = simulation_TMAP4_data['TMAP - 600C (D m^-2 s^-1)'] +simulation_flux_TMAP4_973 = simulation_TMAP4_data['TMAP - 700C (D m^-2 s^-1)'] # Read experiment data if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -52,11 +52,11 @@ else: # if in test folder csv_folder = "./experimental_data.csv" experiment_data = pd.read_csv(csv_folder) -experiment_time = experiment_data['time'] -experiment_temperature = experiment_data['temperature'] -experiment_flux_673 = experiment_data['Exp - 400C'] -experiment_flux_873 = experiment_data['Exp - 600C'] -experiment_flux_973 = experiment_data['Exp - 700C'] +experiment_time = experiment_data['time (s)'] +experiment_temperature = experiment_data['temperature (K)'] +experiment_flux_673 = experiment_data['Exp - 400C (D m^-2 s^-1)'] +experiment_flux_873 = experiment_data['Exp - 600C (D m^-2 s^-1)'] +experiment_flux_973 = experiment_data['Exp - 700C (D m^-2 s^-1)'] # Setup mask using a random sampling method to reduce density of scatter plot points in experimental # data (there is a lot of "noise"). diff --git a/test/tests/val-2i/experimental_data.csv b/test/tests/val-2i/experimental_data.csv index fe6283ca4..663594c34 100644 --- a/test/tests/val-2i/experimental_data.csv +++ b/test/tests/val-2i/experimental_data.csv @@ -1,4 +1,4 @@ -time,temperature,Exp - 400C,Exp - 600C,Exp - 700C +time (s),temperature (K),Exp - 400C (D m^-2 s^-1),Exp - 600C (D m^-2 s^-1),Exp - 700C (D m^-2 s^-1) 0.00E+00,2.95E+02,1.25E+15,8.36E+14,5.22E+15 2.06E+00,2.95E+02,3.29E+15,2.35E+15,2.56E+15 4.13E+00,2.95E+02,1.57E+15,1.36E+15,5.74E+15 @@ -3487,4 +3487,4 @@ 7.19E+03,1.07E+03,8.46E+04,5.74E+14, 7.20E+03,1.07E+03,4.18E+15,2.25E+15, 7.20E+03,1.07E+03,6.79E+14,2.72E+15, -7.20E+03,1.07E+03,3.24E+15,3.66E+15, \ No newline at end of file +7.20E+03,1.07E+03,3.24E+15,3.66E+15, diff --git a/test/tests/val-2i/tmap4_data.csv b/test/tests/val-2i/tmap4_data.csv index 9c1b5d635..252b898fe 100644 --- a/test/tests/val-2i/tmap4_data.csv +++ b/test/tests/val-2i/tmap4_data.csv @@ -1,4 +1,4 @@ -time,temperature,TMAP - 400C,TMAP - 600C,TMAP - 700C +time (s),temperature (K),TMAP - 400C (D m^-2 s^-1),TMAP - 600C (D m^-2 s^-1),TMAP - 700C (D m^-2 s^-1) 0.00E+00,3.00E+02,2.71E+00,2.80E-06,7.87E-10 1.00E+01,2.95E+02,8.27E-01,1.50E-06,1.07E-09 2.00E+01,2.96E+02,1.21E+00,2.05E-06,1.46E-09 From c536e829934444179be10213f05469af823444fd Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 22 Jan 2026 12:54:27 -0700 Subject: [PATCH 19/36] Add header information to val-2i input file --- test/tests/val-2i/val-2i.i | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 6be827548..ba1f0cd51 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -1,3 +1,10 @@ +# Validation Problem #2i +# Deuterium retention in neutron-irradiated single-crystal tungsten based on +# Shimada, M., Oya, Y., Wampler, W. R., Yamauchi, Y., Taylor, C. N., Garrison, L. M., +# Buchenauer, D. A., & Hatano, Y. (2018). Deuterium retention in neutron-irradiated +# single-crystal tungsten. Fusion Engineering and Design, 136(B), 1161. +# DOI: 10.1016/j.fusengdes.2018.04.094 + # General parameters kB = '${units 1.380649e-23 J/K}' # Boltzmann constant (from PhysicalConstants.h - https://physics.nist.gov/cgi-bin/cuu/Value?r) From 669ae7da0537635d85a0ddc13f031b6d020a5e82 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 22 Jan 2026 13:42:45 -0700 Subject: [PATCH 20/36] Adjust temperature plotting script to include temperature profile directly from the simulation. Add temperature function to postprocessor output for use in scripts. Start output of simulation data from timestep 0 to get the full temperature series. --- test/tests/val-2i/val-2i.i | 6 ++- test/tests/val-2i/val-2i_temperature.py | 68 +++++++++++-------------- 2 files changed, 36 insertions(+), 38 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index ba1f0cd51..9a9c178c7 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -13,7 +13,7 @@ TPE_hold_time = '${units 7200 s}' TDS_initial_time = '${units 12000 s}' TDS_ramp_end = '${units 17238 s}' simulation_time = '${units 19200 s}' -outputs_initial_time = '${units 12000 s}' +outputs_initial_time = '${units 0 s}' step_interval_max = 15 # (-) step_interval_min = 6 # (-) bound_value_min = '${units 1e-10 at/mum^3}' @@ -249,6 +249,10 @@ temperature_min = '${units 300 K}' [] [Postprocessors] + [temperature] + type = FunctionValuePostprocessor + function = temperature_function + [] [flux_surface_left] type = SideDiffusiveFluxIntegral variable = concentration diff --git a/test/tests/val-2i/val-2i_temperature.py b/test/tests/val-2i/val-2i_temperature.py index 46d476258..053958196 100644 --- a/test/tests/val-2i/val-2i_temperature.py +++ b/test/tests/val-2i/val-2i_temperature.py @@ -3,6 +3,7 @@ from matplotlib import gridspec import os import math +import pandas as pd # This file recreates Figure 3 from M. Shimada, et al., Fus. Eng. Des., 136, 1161 (2018) # Caption: @@ -44,46 +45,39 @@ file_base = 'val-2i_temperature' -def newton_cool_down(initial_temperature, time_constant, environment_temperature, current_time, start_time=0.0): - """Calculate current temperature of a pre-heated sample over time using Newton's law of cooling - - Args: - initial_temperature (float): starting temperature of the sample (K) - time_constant (float): time constant of heat transfer (s) - environment_temperature (float): temperature of the environment, suitably far from the surface (K) - start_time (float): time when source heating the sample is removed and cooling begins, defaulted to zero (s) - current_time (float): current time (s) - - Returns: - float: current temperature of the sample (K) - """ - return environment_temperature + (initial_temperature - environment_temperature) \ - * math.exp(-(current_time - start_time) / time_constant) - time_series = [] cooling_data = [] -for i in range(len(initial_temperature)): - # Build complete time series for all phases - time_series = list(range(0, TDS_end, 1)) - # Calculate temperature at each point in time - temperature = [] - for t in time_series: - if t < hold_time[i]: - # Constant heat source phase - temperature.append(initial_temperature[i]) - elif t < TDS_start: - # Cooldown phase - temperature.append(newton_cool_down(initial_temperature[i], cooling_time_constant, - temperature_room, t, hold_time[i])) - elif t < TDS_ramp_end: - # Ramp phase - temperature.append(temperature_ramp_rate * (t - TDS_start) + temperature_min) - else: - # Final hold phase - temperature.append(final_temperature) +# Read TMAP8 simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/gold/val-2i_673_out.csv" +else: # if in test folder + csv_folder = "./val-2i_673_out.csv" +simulation_673_data = pd.read_csv(csv_folder) +simulation_time_673 = simulation_673_data['time'] +simulation_temperature_673 = simulation_673_data['temperature'] +time_series.append(simulation_time_673) +cooling_data.append(simulation_temperature_673) + +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/gold/val-2i_873_out.csv" +else: # if in test folder + csv_folder = "./val-2i_873_out.csv" +simulation_873_data = pd.read_csv(csv_folder) +simulation_time_873 = simulation_873_data['time'] +simulation_temperature_873 = simulation_873_data['temperature'] +time_series.append(simulation_time_873) +cooling_data.append(simulation_temperature_873) - cooling_data.append(temperature) +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../test/tests/val-2i/gold/val-2i_973_out.csv" +else: # if in test folder + csv_folder = "./val-2i_973_out.csv" +simulation_973_data = pd.read_csv(csv_folder) +simulation_time_973 = simulation_973_data['time'] +simulation_temperature_973 = simulation_973_data['temperature'] +time_series.append(simulation_time_973) +cooling_data.append(simulation_temperature_973) fig = plt.figure(figsize=[6.5, 5.5]) gs = gridspec.GridSpec(1, 1) @@ -91,7 +85,7 @@ def newton_cool_down(initial_temperature, time_constant, environment_temperature for i in range(len(cooling_data)): label = "TMAP8 - " + str(initial_temperature[i]) + " K" - ax.plot(time_series, cooling_data[i], linestyle='-', linewidth=4.0, label=label) + ax.plot(time_series[i], cooling_data[i], linestyle='-', linewidth=4.0, label=label) # Font sizes for labels and axes SMALL_SIZE = 12 From 46bbca2c29679dbf6ea6ad46c8d37b0d66b9cc9f Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 16 Mar 2026 22:19:05 -0600 Subject: [PATCH 21/36] Add initial val-2i tests Refs #393 --- test/tests/val-2i/comparison_val-2i.py | 6 +- test/tests/val-2i/gold/val-2i_673_out.csv | 2038 +++++++++++++++++++++ test/tests/val-2i/gold/val-2i_873_out.csv | 2020 ++++++++++++++++++++ test/tests/val-2i/gold/val-2i_973_out.csv | 2020 ++++++++++++++++++++ test/tests/val-2i/tests | 32 + 5 files changed, 6113 insertions(+), 3 deletions(-) create mode 100644 test/tests/val-2i/gold/val-2i_673_out.csv create mode 100644 test/tests/val-2i/gold/val-2i_873_out.csv create mode 100644 test/tests/val-2i/gold/val-2i_973_out.csv create mode 100644 test/tests/val-2i/tests diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 5ae3b4f61..224eb7420 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -13,7 +13,7 @@ if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/val-2i_673_out.csv" else: # if in test folder - csv_folder = "./val-2i_673_out.csv" + csv_folder = "./gold/val-2i_673_out.csv" simulation_673_data = pd.read_csv(csv_folder) simulation_time_673 = simulation_673_data['time'] simulation_flux_left_673 = simulation_673_data['scaled_flux_surface_left'] @@ -21,7 +21,7 @@ if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/val-2i_873_out.csv" else: # if in test folder - csv_folder = "./val-2i_873_out.csv" + csv_folder = "./gold/val-2i_873_out.csv" simulation_873_data = pd.read_csv(csv_folder) simulation_time_873 = simulation_873_data['time'] simulation_flux_left_873 = simulation_873_data['scaled_flux_surface_left'] @@ -29,7 +29,7 @@ if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/val-2i_973_out.csv" else: # if in test folder - csv_folder = "./val-2i_973_out.csv" + csv_folder = "./gold/val-2i_973_out.csv" simulation_973_data = pd.read_csv(csv_folder) simulation_time_973 = simulation_973_data['time'] simulation_flux_left_973 = simulation_973_data['scaled_flux_surface_left'] diff --git a/test/tests/val-2i/gold/val-2i_673_out.csv b/test/tests/val-2i/gold/val-2i_673_out.csv new file mode 100644 index 000000000..68fffad7e --- 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b/test/tests/val-2i/tests @@ -0,0 +1,32 @@ +[Tests] + design = 'TrappingNodalKernel.md ReleasingNodalKernel.md' + issues = "#393" + validation = 'val-2i.md' + [val-2i_673K] + type = CSVDiff + input = 'val-2i.i' + csvdiff = val-2i_673_out.csv + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' + [] + [val-2i_873K] + type = CSVDiff + input = 'val-2i.i' + cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 873 K}'" + csvdiff = val-2i_873_out.csv + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' + [] + [val-2i_973K] + type = CSVDiff + input = 'val-2i.i' + cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 973 K}'" + csvdiff = val-2i_973_out.csv + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' + [] + # Comparison script test + [val-2i_comparison] + type = RunCommand + command = 'python3 comparison_val-2i.py' + requirement = 'The system shall be able to generate comparison plots between simulated solutions and experimental data of validation case val-2i, modeling deuterium transport in neutron-irradiated single-crystal tungsten.' + required_python_packages = 'matplotlib numpy pandas scipy os' + [] +[] From 5fc10fa07642de7c674539469f48627e2bc2afbb Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 16 Mar 2026 22:49:33 -0600 Subject: [PATCH 22/36] Add light test for val-2i and mark full tests as heavy --- test/tests/val-2i/gold/val-2i_673_light.csv | 24 +++++++++++++++++++++ test/tests/val-2i/tests | 10 +++++++++ 2 files changed, 34 insertions(+) create mode 100644 test/tests/val-2i/gold/val-2i_673_light.csv diff --git a/test/tests/val-2i/gold/val-2i_673_light.csv b/test/tests/val-2i/gold/val-2i_673_light.csv new file mode 100644 index 000000000..8c03ae040 --- /dev/null +++ b/test/tests/val-2i/gold/val-2i_673_light.csv @@ -0,0 +1,24 @@ +time,scaled_flux_surface_left,temperature +0,0,0 +1,4.7814341076332e+20,673 +2,4.9320577148842e+20,673 +3.1,5.028917128662e+20,673 +4.31,4.9849196369597e+20,673 +5.641,4.9836204785494e+20,673 +7.1051,4.9837104550763e+20,673 +8.71561,4.9837474060384e+20,673 +10.487171,4.9838191810337e+20,673 +12.4358881,4.9840840415315e+20,673 +14.1721950361,4.9893733885048e+20,673 +15.9085019722,5.0110799980075e+20,673 +17.81843960191,5.0053174209764e+20,673 +19.919370994591,5.0045182888478e+20,673 +22.23039552654,5.0045363842435e+20,673 +24.772522511684,5.0045452480977e+20,673 +27.568862195343,5.0045470124059e+20,673 +30.644835847367,5.004549088387e+20,673 +34.028406864593,5.004551847979e+20,673 +37.750334983543,5.0045555537277e+20,673 +41.844455914387,5.0045607584995e+20,673 +46.347988938316,5.0045685578507e+20,673 +50,5.0045774477357e+20,673 diff --git a/test/tests/val-2i/tests b/test/tests/val-2i/tests index 35e44b284..6c8b5f913 100644 --- a/test/tests/val-2i/tests +++ b/test/tests/val-2i/tests @@ -2,10 +2,18 @@ design = 'TrappingNodalKernel.md ReleasingNodalKernel.md' issues = "#393" validation = 'val-2i.md' + [val-2i_673K_light] + type = CSVDiff + input = 'val-2i.i' + cli_args = "simulation_time='${units 50 s}' Outputs/file_base=val-2i_673_light" + csvdiff = val-2i_673_light.csv + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten.' + [] [val-2i_673K] type = CSVDiff input = 'val-2i.i' csvdiff = val-2i_673_out.csv + heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' [] [val-2i_873K] @@ -13,6 +21,7 @@ input = 'val-2i.i' cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 873 K}'" csvdiff = val-2i_873_out.csv + heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' [] [val-2i_973K] @@ -20,6 +29,7 @@ input = 'val-2i.i' cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 973 K}'" csvdiff = val-2i_973_out.csv + heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' [] # Comparison script test From d26c10820359bb0b985ffa439a444577590932e9 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 17 Mar 2026 14:37:30 -0600 Subject: [PATCH 23/36] Add val-2i documentation --- doc/content/bib/tmap8.bib | 60 ++++++ .../figures/comparison_val-2i.py | 1 + .../figures/val-2i_temperature.py | 1 + .../verification_and_validation/index.md | 1 + .../verification_and_validation/val-2i.md | 177 ++++++++++++++++++ test/tests/val-2i/val-2i.i | 4 +- 6 files changed, 242 insertions(+), 2 deletions(-) create mode 120000 doc/content/verification_and_validation/figures/comparison_val-2i.py create mode 120000 doc/content/verification_and_validation/figures/val-2i_temperature.py create mode 100644 doc/content/verification_and_validation/val-2i.md diff --git a/doc/content/bib/tmap8.bib b/doc/content/bib/tmap8.bib index 0e7612891..fd6bb2a9b 100644 --- a/doc/content/bib/tmap8.bib +++ b/doc/content/bib/tmap8.bib @@ -610,3 +610,63 @@ @article{yu2024hydrogen doi = {10.1016/j.ijhydene.2023.12.241}, publisher = {Elsevier} } + +@article{Shimada2018, + title = {Deuterium retention in neutron-irradiated single-crystal tungsten}, + author = {M. Shimada and Y. Oya and W.R. Wampler and Y. Yamauchi and C.N. Taylor and L.M. Garrison and D.A. Buchenauer and Y. Hatano}, + journal = {Fusion Engineering and Design}, + volume = {136}, + pages = {1161-1167}, + year = {2018}, + note = {Special Issue: Proceedings of the 13th International Symposium on Fusion Nuclear Technology (ISFNT-13)}, + issn = {0920-3796}, + doi = {10.1016/j.fusengdes.2018.04.094}, +} + +@article{Katoh2017phenix, + author = {Yutai Katoh and Daniel Clark and Yoshio Ueda and Yuji Hatano and Minami Yoda and Adrian S. Sabau and Takehiko Yokomine and Lauren M. Garrison and J. Wilna Geringer and Akira Hasegawa and Tatsuya Hinoki and Masashi Shimada and Dean Buchenauer and Yasuhisa Oya and Takeo Muroga}, + title = {Progress in the U.S./Japan PHENIX Project for the Technological Assessment of Plasma Facing Components for DEMO Reactors}, + journal = {Fusion Science and Technology}, + volume = {72}, + number = {3}, + pages = {222--232}, + year = {2017}, + publisher = {Taylor \& Francis}, + doi = {10.1080/15361055.2017.1333868} +} + +@article{Shimada2017phenix, + author = {Masashi Shimada and Yasuhisa Oya and Dean A. Buchenauer and Yuji Hatano}, + title = {Hydrogen Isotope Retention and Permeation in Neutron-Irradiated Tungsten and Tungsten Alloys Under PHENIX Collaboration}, + journal = {Fusion Science and Technology}, + volume = {72}, + number = {4}, + pages = {652--659}, + year = {2017}, + publisher = {Taylor \& Francis}, + doi = {10.1080/15361055.2017.1347468} +} + +@article{Causey2002, + title = {Hydrogen isotope retention and recycling in fusion reactor plasma-facing components}, + author = {Rion A Causey}, + journal = {Journal of Nuclear Materials}, + volume = {300}, + number = {2}, + pages = {91-117}, + year = {2002}, + issn = {0022-3115}, + doi = {10.1016/S0022-3115(01)00732-2} +} + +@article{Kolasinski2013, + title = {Mechanisms of gas precipitation in plasma-exposed tungsten}, + author = {R.D. Kolasinski and D.F. Cowgill and D.C. Donovan and M. Shimada and W.R. Wampler}, + journal = {Journal of Nuclear Materials}, + volume = {438}, + pages = {S1019-S1022}, + year = {2013}, + note = {Proceedings of the 20th International Conference on Plasma-Surface Interactions in Controlled Fusion Devices}, + issn = {0022-3115}, + doi = {10.1016/j.jnucmat.2013.01.222} +} diff --git a/doc/content/verification_and_validation/figures/comparison_val-2i.py b/doc/content/verification_and_validation/figures/comparison_val-2i.py new file mode 120000 index 000000000..8b07ddf05 --- /dev/null +++ b/doc/content/verification_and_validation/figures/comparison_val-2i.py @@ -0,0 +1 @@ +../../../../test/tests/val-2i/comparison_val-2i.py \ No newline at end of file diff --git a/doc/content/verification_and_validation/figures/val-2i_temperature.py b/doc/content/verification_and_validation/figures/val-2i_temperature.py new file mode 120000 index 000000000..a07def9f5 --- /dev/null +++ b/doc/content/verification_and_validation/figures/val-2i_temperature.py @@ -0,0 +1 @@ +../../../../test/tests/val-2i/val-2i_temperature.py \ No newline at end of file diff --git a/doc/content/verification_and_validation/index.md b/doc/content/verification_and_validation/index.md index e6fdd3756..c26111fc5 100644 --- a/doc/content/verification_and_validation/index.md +++ b/doc/content/verification_and_validation/index.md @@ -58,3 +58,4 @@ TMAP8 also contains [example cases](examples/tmap_index.md), which showcase how | val-2e | [Co-permeation of H$_2$ and D$_2$ through Pd](val-2e.md) | | val-2f | [Modelling self-damaged tungsten effects on deuterium transport](val-2f.md) | | val-2g | [Deuterium Transport in Proton-Conducting Ceramics](val-2g.md) | +| val-2i | [Deuterium Retention in Neutron-irradiated Single-crystal Tungsten](val-2i.md) | diff --git a/doc/content/verification_and_validation/val-2i.md b/doc/content/verification_and_validation/val-2i.md new file mode 100644 index 000000000..06ac30e0b --- /dev/null +++ b/doc/content/verification_and_validation/val-2i.md @@ -0,0 +1,177 @@ +# val-2i + +# Deuterium Retention in Neutron-irradiated Single-crystal Tungsten + +## Case Description + +!style halign=left +This case reproduces, in updated form, the analysis published in [!cite](Shimada2018), where a modified form of the TMAP4 code (updated to include multiple trapping sites, though only one is used in this study) was utilized to explore deuterium retention and trapping within single-crystal tungsten samples irradiated in the [High Flux Isotope Reactor (HFIR)](https://neutrons.ornl.gov/hfir) facility at Oak Ridge National Laboratory and then exposed to a deuterium plasma within the [Tritium Plasma Experiment (TPE)](https://inl.gov/fusion-safety/star/) at Idaho National Laboratory. This was undertaken as part of the US-Japan Technological Assessment of Plasma Facing Components for DEMO Reactors (PHENIX) project [!citep](Katoh2017phenix, Shimada2017phenix). + +In the experimental phase, six single-crystal tungsten disks were prepared from micro-tensile specimens using electrical discharge machining; the dimensions of the samples after machining were $4.0 \times 4.0 \times 0.5 \text{mm}^3$. After mechanical polishing, heat treatment was not performed to remove any remaining surface damage due to the production process (e.g., shallow cracks from machining and parallel striations from polishing) prior to neutron irradiation. As opposed to mirror-like laboratory conditions, these were judged to represent more realistic surfaces that might be experienced in plasma facing components in fusion devices. Experimental conditions for both the HFIR and TPE phases of the experiment are shown in [val-2i-experimental-conditions]. + +!table id=val-2i-experimental-conditions caption=The experimental (HFIR irradiation and TPE plasma) conditions for val-2i, from [!cite](Shimada2018). +| Specimen ID | HFIR irradiation temp. ($K$) | TPE exposure temp. ($K$) | TPE exposure flux ($\text{m}^{-2} \text{s}^{-1}$) | TPE exposure fluence ($\text{m}^{-2}$) +| - | - | - | - | - | +| W53A | 633 | 673 | $7.1 \times 10^{21}$ | $5.1 \times 10^{25}$ | +| W53B | 633 | 673 | $4.7 \times 10^{21}$ | $5.0 \times 10^{25}$ | +| W55A | 963 | 873 | $8.2 \times 10^{21}$ | $5.2 \times 10^{25}$ | +| W55B | 963 | 873 | $5.9 \times 10^{21}$ | $5.0 \times 10^{25}$ | +| W26A | 1073 | 973 | $8.4 \times 10^{21}$ | $5.0 \times 10^{25}$ | +| W26B | 1073 | 973 | $7.5 \times 10^{21}$ | $5.0 \times 10^{25}$ | + +Note that the HFIR irradiation dose was calculated to approximately 0.1 dpa, and the incident ion energy in TPE was approximately 100eV (more info available in [!cite](Shimada2018)). In this model, the W53A, W55A, and W26A samples were used as the targets for comparison with the model for the thermal desorption spectroscopy (TDS) measurements. + +2-4 hours after deuterium plasma exposure (long enough for the specimen to cool from the TPE exposure temperature to approximately 300 K), the specimens were transferred to the TDS vacuum chamber. The TDS measurement process consisted of three phases: + +1. +Pumpdown phase:+ After placing a specimen in the chamber, the system was pumped down until a vacuum pressure of $1.0 \times 10^{-5}$ Pa was reached. +2. +Thermal desorption phase:+ The sample temperature was increased using a furnace at a linear ramp rate of 10 K/min to 1173 K, causing trapped deuterium to be released. +3. +Hold phase (0.5 hour):+ The sample temperature was held at 1173 K until the end of the experiment. + +To replicate the TPE exposure, cooldown period, and TDS conditions, the temperature history shown in [val-2i_temperature_history] was used in the TMAP8 model. + +!media val-2i_temperature.py + image_name=val-2i_temperature.png + style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=val-2i_temperature_history + caption=Temperature history used in the TMAP8 simulation for the 673 K exposure (specimen W53A), 873 K exposure (specimen W55A), and 973 K exposure (specimen W26A). This reproduces Figure 3 from [!cite](Shimada2018). + +## Model Description + +### Diffusion of Mobile Species + +!style halign=left +In this model, one mobile species is considered: deuterium. The hydrogen isotope transport model considers diffusion, a single trapping site, and an idealized treatment of the reactions at the exposed surface. The governing equation for deuterium in this scenario is described as + +\begin{equation} +\frac{\partial C_M}{\partial t} = \nabla \cdot D \nabla C_M - \frac{\partial C_T}{\partial t} + S, +\end{equation} + +where $C_M$ is the concentration of mobile deuterium, $D$ is the diffusivity, $C_T$ is the concentration of trapped deuterium in the material, and $S$ is the deuterium implantation source term from the TPE exposure. The diffusivity follows an Arrhenius relationship: + +\begin{equation} +D = D_{0} \exp\left(-\frac{E_{a}}{k_B T}\right) +\end{equation} + +where $D_{0}$ is the pre-exponential factor, $E_{a}$ is the activation energy, $k_B$ is the Boltzmann constant, and $T$ is temperature. The implantation profile is in the form of a normal distribution, whose one-dimensional form is given by + +\begin{equation} +S(x, t) = S_s(t) \frac{(1-R_{\text{ref}})}{w_s \sqrt{2 \pi}} \exp \left[-\frac{1}{2} \left(\frac{x - d_s}{w_s}\right)^2 \right], +\end{equation} + +where $S_s$ is the surface flux as a function of time, $R_{\text{ref}}$ is a reflection coefficient (chosen to account for complex plasma-surface interactions described shortly), $w_s$ is the implantation source width, and $d_s$ is the implantation source depth. As mentioned in [!cite](Shimada2018), these parameters were obtained for 100 eV deuterium in tungsten by fitting output from the SRIM code. All parameters presented in this section are shown in [val-2i_diffusion_parameters]. + +### Trapping and Detrapping + +!style halign=left +The model includes a single trapping site to capture deuterium retention effects observed in the TDS spectra. The trapped concentration $C_T$ evolves according to: + +\begin{equation} +\frac{\partial C_T}{\partial t} = \alpha_t \frac{C_T^{\text{empty}} C_M}{N} - \alpha_r C_T +\end{equation} + +where $N$ is the lattice site density, and $C_T^{\text{empty}} = \chi N - C_T$ is the empty trap concentration with $\chi$ being the trap site fraction. $N$ is assumed to be the atomic density of tungsten. + +The trapping and release rate coefficients follow Arrhenius relationships: + +\begin{equation} +\alpha_t = \alpha_{t0} \exp\left(-\frac{\epsilon_t}{k_B T}\right) +\end{equation} + +\begin{equation} +\alpha_r = \alpha_{r0} \exp\left(-\frac{\epsilon_r}{k_B T}\right) +\end{equation} + +where $\alpha_{t0}$ and $\alpha_{r0}$ are pre-factors of trapping and release rate coefficients and $\epsilon_t$ and $\epsilon_r$ are trapping and release energies. In this model, $\alpha_{t0}$ is defined as + +\begin{equation} +\alpha_{t0} = \frac{D_0}{\lambda_W^2} +\end{equation} + +where $\lambda_W$ is the lattice constant for tungsten. + +!alert note title=Typo in [!cite](Shimada2018), Section 3 +There appears to be a typo for the definition of $\alpha_{t0}$ in [!cite](Shimada2018), where $\lambda_W$ is in the denominator instead of $\lambda_W^2$. This is inconsistent with the TMAP4 input file used in the original work, so we have corrected it in the documentation here and used the correct form for trapping coefficient in the TMAP8 input file. + +The release energy is defined as + +\begin{equation} +\epsilon_r = E_b + \epsilon_t +\end{equation} + +where $E_b$ is the binding energy of deuterium atoms in the trapping site. An initial uniform distribution of empty traps was assumed at the beginning of the simulation. All trapping parameters presented in this section are shown in [val-2i_trapping_parameters]. + +### Surface Reactions + +!style halign=left +In addition to diffusion and trapping within the bulk material, hydrogen isotope transport also involves chemical reactions and physical interactions at the surface. It is assumed that the deuterium release from the tungsten surface is idealized and not rate limited by recombination, as suggested by [!cite](Causey2002), leading to a surface mobile deuterium concentration of zero. That is, for a one dimensionsal model, we apply + +\begin{equation} +C_M(x = 0, t) = 0. +\end{equation} + +As mentioned previously, the reflection coefficient $R_{ref}$ was adjusted as a fitting parameter to the model to account for plasma-surface interactions. To elaborate, at high deuterium flux with low diffusivity the location concentration of deuterium within the implantation depth is high. Coupled with the very high equilibrium gas pressure, near-surface precipitation follows, as described by [!cite](Kolasinski2013). Interconnected gas bubbles within the tungsten gives pathways for these precipitated $D_2$ molecules to escape, leading to a smaller diffusion length for the release of deuterium from solution. Subsequently, the amount of deuterium available to diffuse further past the implantation region is reduced. Thus, a portion of the implanted deuterium is "reflected" and unavailable as a source to the diffusion model. + +## Case and Model Parameters + +!style halign=left +[val-2i_diffusion_parameters] summarizes the detail of sample and experimental conditions from Shimada et al. [!citep](Shimada2018), as well as the model parameters from TODO, TODO, and estimated from validation cases in TMAP8. Where there are different parameters for each case, these are listed in order by specimen: W53A, W55A, and W26A. [val-2i_trapping_parameters] includes the trapping parameters from Karmonik et al. [!citep](karmonik1995proton) and estimated based on existing validation cases in TMAP8. + +!table id=val-2i_diffusion_parameters caption=Experimental set up and diffusion parameters from Shimada et al. [!citep](Shimada2018) for deuterium transport in neutron-irradiated single-crystal tungsten. +| Parameter | Description | Value | Units | Reference | +| --------- | ----------- | ----- | ----- | --------- | +| $T_{\text{initial}}$ | Initial / plasma exposure temperature | \[673, 873, 973\] | K | [!cite](Shimada2018) | +| $T_{\text{low}}$ | Cooldown final temperature | 300 | K | Estimated from [!cite](Shimada2018) | +| $T_{\text{high}}$ | Desorption final temperature | 1173 | K | [!cite](Shimada2018) | +| $\beta$ | Heating rate | 10 | K/min | [!cite](Shimada2018) | +| $l$ | Sample thickness | 0.5 | mm | [!cite](Shimada2018) | +| $D_0$ | Diffusivity pre-exponential factor | $4.1 \times 10^{-7} / \sqrt{2}$ | m$^2$/s | [!cite](frauenfelder1969solution) and corrected for deuterium by [!cite](Causey2002) | +| $E_a$ | Activation energy of deuterium | 0.39 | eV | [!cite](frauenfelder1969solution) | +| $C_{M,0}$ | Initial concentration of mobile species | 0 | at. / m$^{3}$ | [!cite](Shimada2018) | + +!table id=val-2i_trapping_parameters caption=Trapping parameters for deuterium transport in single-crystal tungsten used in this case. +| Parameter | Description | Value | Units | Reference | +| --------- | ----------- | ----- | ----- | --------- | +| $N$ | Lattice site density | $6.323 \times 10^{28}$ | at. / m$^{-3}$ | [!cite](Shimada2018) | +| $\lambda_W$ | Lattice constant for tungsten | $3.6 \times 10^{-10}$ | m | [!cite](Shimada2018) | +| $\epsilon_{t}$ | Trapping energy | 0.39 | eV | [!cite](frauenfelder1969solution) | +| $\alpha_{r0}$ | Release rate coefficient | $1 \times 10^{13}$ | 1/s | [!cite](Shimada2018) | +| $E_b$ | Binding energy of deuterium in trapping site | \[1.41, 1.91, 2.21\] | eV | [!cite](Shimada2018) | +| $\chi$ | Trapping site atom fraction | \[0.002, 0.0002, 0.0002\] | - | [!cite](Shimada2018) | + +!alert note title=Typo in [!cite](Shimada2018), Section 3 +There appears to be a typo for the definition of $\alpha_{r0}$ in [!cite](Shimada2018), where it is stated to be $10^{-13} \text{s}^{-1}$. This is inconsistent with the TMAP4 input file used in the original work, so we have corrected it in the documentation here and used the correct form for release rate coefficient in the TMAP8 input file. + +!table id=val-2i_implantation_parameters caption=Implantation parameters for deuterium transport in single-crystal tungsten used in this case. +| Parameter | Description | Value | Units | Reference | +| --------- | ----------- | ----- | ----- | --------- | +| $S_s(t=0)$ | Initial plasma exposure flux | 0 | at. / m$^{2}$ / s | [!cite](Shimada2018) | +| $S_s(t)$ | Plasma exposure flux | $7.1 \times 10^{21}$ | at. / m$^{2}$ / s | [!cite](Shimada2018) | +| $R_{\text{ref}}$ | Reflection coefficient | \[0.90, 0.99, 0.99\] | - | [!cite](Shimada2018) | +| $w_s$ | Implantation source width | $3.58 \times 10^{-9}$ | m | [!cite](Shimada2018) | +| $d_s$ | Implantation source depth | $2.64 \times 10^{-9}$ | m | [!cite](Shimada2018) | + +## Results + +!style halign=left +Using the model described here and in [!cite](Shimada2018), the output from TMAP8 is compared to that of TMAP4 as well as the experimental data, shown in [val-2i_comparison]. The model captures the delayed release of deuterium during the TDS heating process and produces peak shapes that are consistent with both the TMAP4 model results and the experimental data. + +!media comparison_val-2i.py + image_name=val-2i_comparison.png + style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=val-2i_comparison + caption=Comparison of TMAP8 calculations (with trapping) with TMAP4 results and experimental data during TDS process. RMSPE values are shown on the plot. + +## Input files + +!style halign=left +The input file for this validation case is: + +- [/val-2i.i]: Simulates deuterium transport in neutron-irradiated single-crystal tungsten with + trapping effects using the parameters and model configuration described in this text. + +!alert note +The base input file shows the parameters specific to the 673 K (W53A) case. The other cases are run in testing using command line arguments to adjust the trapping site fraction, the plasma exposure temperature, the binding energy, and the reflection coefficient on-the-fly. + +More information about these tests can be found in the test specification file for this case, namely [/val-2i/tests]. + +!bibtex bibliography diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 9a9c178c7..dcaa91277 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -29,7 +29,7 @@ depth_source = '${units 2.64e-9 m -> mum}' # Diffusion parameters diffusivity_coefficient = '${fparse ${units 4.1e-7 m^2/s -> mum^2/s} / sqrt(2)}' -E_D = '${units 0.39 eV -> J}' +E_a = '${units 0.39 eV -> J}' # Traps parameters N = '${units 6.323e28 at/m^3 -> at/mum^3}' @@ -202,7 +202,7 @@ temperature_min = '${units 300 K}' property_name = 'diffusivity' functor_names = 'temperature_function' functor_symbols = 'temperature_function' - expression = '${diffusivity_coefficient} * exp(- ${E_D} / ${kB} / temperature_function)' + expression = '${diffusivity_coefficient} * exp(- ${E_a} / ${kB} / temperature_function)' output_properties = 'diffusivity' [] [converter_to_regular] From 54cda56c2d83eb20b6c2aa4551152cde52a02923 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 17 Mar 2026 14:49:56 -0600 Subject: [PATCH 24/36] Fixup typo in comparison script when used with documentation --- test/tests/val-2i/comparison_val-2i.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 224eb7420..c2ea079d8 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -11,7 +11,7 @@ # Read TMAP8 simulation data if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../test/tests/val-2i/val-2i_673_out.csv" + csv_folder = "../../../../test/tests/val-2i/gold/val-2i_673_out.csv" else: # if in test folder csv_folder = "./gold/val-2i_673_out.csv" simulation_673_data = pd.read_csv(csv_folder) @@ -19,7 +19,7 @@ simulation_flux_left_673 = simulation_673_data['scaled_flux_surface_left'] if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../test/tests/val-2i/val-2i_873_out.csv" + csv_folder = "../../../../test/tests/val-2i/gold/val-2i_873_out.csv" else: # if in test folder csv_folder = "./gold/val-2i_873_out.csv" simulation_873_data = pd.read_csv(csv_folder) @@ -27,7 +27,7 @@ simulation_flux_left_873 = simulation_873_data['scaled_flux_surface_left'] if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../test/tests/val-2i/val-2i_973_out.csv" + csv_folder = "../../../../test/tests/val-2i/gold/val-2i_973_out.csv" else: # if in test folder csv_folder = "./gold/val-2i_973_out.csv" simulation_973_data = pd.read_csv(csv_folder) From 2a836dcfe4bab7aea31684bef3f3140b35e1cc76 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 17 Mar 2026 14:57:54 -0600 Subject: [PATCH 25/36] Change name of temperature history generation file and output file --- .../verification_and_validation/figures/val-2i_temperature.py | 1 - .../figures/val-2i_temperature_history.py | 1 + doc/content/verification_and_validation/val-2i.md | 4 ++-- .../{val-2i_temperature.py => val-2i_temperature_history.py} | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) delete mode 120000 doc/content/verification_and_validation/figures/val-2i_temperature.py create mode 120000 doc/content/verification_and_validation/figures/val-2i_temperature_history.py rename test/tests/val-2i/{val-2i_temperature.py => val-2i_temperature_history.py} (99%) diff --git a/doc/content/verification_and_validation/figures/val-2i_temperature.py b/doc/content/verification_and_validation/figures/val-2i_temperature.py deleted file mode 120000 index a07def9f5..000000000 --- a/doc/content/verification_and_validation/figures/val-2i_temperature.py +++ /dev/null @@ -1 +0,0 @@ -../../../../test/tests/val-2i/val-2i_temperature.py \ No newline at end of file diff --git a/doc/content/verification_and_validation/figures/val-2i_temperature_history.py b/doc/content/verification_and_validation/figures/val-2i_temperature_history.py new file mode 120000 index 000000000..ac499dc05 --- /dev/null +++ b/doc/content/verification_and_validation/figures/val-2i_temperature_history.py @@ -0,0 +1 @@ +../../../../test/tests/val-2i/val-2i_temperature_history.py \ No newline at end of file diff --git a/doc/content/verification_and_validation/val-2i.md b/doc/content/verification_and_validation/val-2i.md index 06ac30e0b..6ebcb8456 100644 --- a/doc/content/verification_and_validation/val-2i.md +++ b/doc/content/verification_and_validation/val-2i.md @@ -29,8 +29,8 @@ Note that the HFIR irradiation dose was calculated to approximately 0.1 dpa, and To replicate the TPE exposure, cooldown period, and TDS conditions, the temperature history shown in [val-2i_temperature_history] was used in the TMAP8 model. -!media val-2i_temperature.py - image_name=val-2i_temperature.png +!media val-2i_temperature_history.py + image_name=val-2i_temperature_history.png style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto id=val-2i_temperature_history caption=Temperature history used in the TMAP8 simulation for the 673 K exposure (specimen W53A), 873 K exposure (specimen W55A), and 973 K exposure (specimen W26A). This reproduces Figure 3 from [!cite](Shimada2018). diff --git a/test/tests/val-2i/val-2i_temperature.py b/test/tests/val-2i/val-2i_temperature_history.py similarity index 99% rename from test/tests/val-2i/val-2i_temperature.py rename to test/tests/val-2i/val-2i_temperature_history.py index 053958196..d805e704f 100644 --- a/test/tests/val-2i/val-2i_temperature.py +++ b/test/tests/val-2i/val-2i_temperature_history.py @@ -43,7 +43,7 @@ final_temperature = 1173 # K temperature_ramp_rate = 10/60 # K/s -file_base = 'val-2i_temperature' +file_base = 'val-2i_temperature_history' time_series = [] cooling_data = [] From b2d204cf9b3dc567bd09bb45cff1128dabc5d96c Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Wed, 18 Mar 2026 10:44:24 -0600 Subject: [PATCH 26/36] Address review comments - Fix typo in temperature history script. Now always uses gold files from TMAP8 simulation. - Add units comments to postprocessor outputs --- test/tests/val-2i/val-2i.i | 12 ++++++------ test/tests/val-2i/val-2i_temperature_history.py | 6 +++--- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index dcaa91277..62aef004e 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -249,39 +249,39 @@ temperature_min = '${units 300 K}' [] [Postprocessors] - [temperature] + [temperature] # (K) type = FunctionValuePostprocessor function = temperature_function [] - [flux_surface_left] + [flux_surface_left] # (D / mum^2 / s) type = SideDiffusiveFluxIntegral variable = concentration diffusivity = 'diffusivity_nonAD' boundary = 'left' outputs = none [] - [scaled_flux_surface_left] + [scaled_flux_surface_left] # (D / m^2 / s) type = ScalePostprocessor scaling_factor = '${units 1 m^2 -> mum^2}' value = flux_surface_left execute_on = 'initial nonlinear linear timestep_end' outputs = 'console csv exodus' [] - [flux_surface_right] + [flux_surface_right] # (D / mum^2 / s) type = SideDiffusiveFluxIntegral variable = concentration diffusivity = 'diffusivity_nonAD' boundary = 'right' outputs = none [] - [scaled_flux_surface_right] + [scaled_flux_surface_right] # (D / m^2 / s) type = ScalePostprocessor scaling_factor = '${units 1 m^2 -> mum^2}' value = flux_surface_right execute_on = 'initial nonlinear linear timestep_end' outputs = none [] - [max_time_step_size] + [max_time_step_size] # (s) type = FunctionValuePostprocessor function = max_dt_size_function execute_on = 'initial nonlinear linear timestep_end' diff --git a/test/tests/val-2i/val-2i_temperature_history.py b/test/tests/val-2i/val-2i_temperature_history.py index d805e704f..3ef46604f 100644 --- a/test/tests/val-2i/val-2i_temperature_history.py +++ b/test/tests/val-2i/val-2i_temperature_history.py @@ -52,7 +52,7 @@ if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_673_out.csv" else: # if in test folder - csv_folder = "./val-2i_673_out.csv" + csv_folder = "./gold/val-2i_673_out.csv" simulation_673_data = pd.read_csv(csv_folder) simulation_time_673 = simulation_673_data['time'] simulation_temperature_673 = simulation_673_data['temperature'] @@ -62,7 +62,7 @@ if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_873_out.csv" else: # if in test folder - csv_folder = "./val-2i_873_out.csv" + csv_folder = "./gold/val-2i_873_out.csv" simulation_873_data = pd.read_csv(csv_folder) simulation_time_873 = simulation_873_data['time'] simulation_temperature_873 = simulation_873_data['temperature'] @@ -72,7 +72,7 @@ if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_973_out.csv" else: # if in test folder - csv_folder = "./val-2i_973_out.csv" + csv_folder = "./gold/val-2i_973_out.csv" simulation_973_data = pd.read_csv(csv_folder) simulation_time_973 = simulation_973_data['time'] simulation_temperature_973 = simulation_973_data['temperature'] From d0714874573091b9e4be2853f41daf4d2cf336c2 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Wed, 18 Mar 2026 10:52:16 -0600 Subject: [PATCH 27/36] Remove data masking and use alphas instead --- test/tests/val-2i/comparison_val-2i.py | 12 +++--------- 1 file changed, 3 insertions(+), 9 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index c2ea079d8..023500e22 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -58,12 +58,6 @@ experiment_flux_873 = experiment_data['Exp - 600C (D m^-2 s^-1)'] experiment_flux_973 = experiment_data['Exp - 700C (D m^-2 s^-1)'] -# Setup mask using a random sampling method to reduce density of scatter plot points in experimental -# data (there is a lot of "noise"). -# These preserve 10% of the data points. (adjusted within the 'size' parameter). -mask = np.random.choice(len(experiment_flux_673), size=int(len(experiment_flux_673) * 0.1), replace=False) - - file_base = 'val-2i_comparison' ############################ desorption flux atom/m$^2$/s ############################ fig = plt.figure(figsize=[6.5, 5.5]) @@ -82,9 +76,9 @@ # Experimental Data s = (3.0)**2 -ax.scatter(experiment_time[mask], experiment_flux_673[mask], marker='o', s=s, label=r"Exp - 673 K", c='blue') -ax.scatter(experiment_time[mask], experiment_flux_873[mask], marker='o', s=s, label=r"Exp - 873 K", c='red') -ax.scatter(experiment_time[mask], experiment_flux_973[mask], marker='o', s=s, label=r"Exp - 973 K", c='green') +ax.scatter(experiment_time, experiment_flux_673, marker='o', s=s, label=r"Exp - 673 K", c='blue', alpha=0.3) +ax.scatter(experiment_time, experiment_flux_873, marker='o', s=s, label=r"Exp - 873 K", c='red', alpha=0.3) +ax.scatter(experiment_time, experiment_flux_973, marker='o', s=s, label=r"Exp - 973 K", c='green', alpha=0.3) # Font sizes for labels and axes From 8506bf3164cd22fd51f030361d124f4b4764f78a Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Wed, 18 Mar 2026 11:53:54 -0600 Subject: [PATCH 28/36] Add RMSPE for both TMAP4 results and TMAP8 results against experimental data --- test/tests/val-2i/comparison_val-2i.py | 43 +++++++++++++++++++++++--- 1 file changed, 39 insertions(+), 4 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 023500e22..6246d2022 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -80,6 +80,8 @@ ax.scatter(experiment_time, experiment_flux_873, marker='o', s=s, label=r"Exp - 873 K", c='red', alpha=0.3) ax.scatter(experiment_time, experiment_flux_973, marker='o', s=s, label=r"Exp - 973 K", c='green', alpha=0.3) +def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): + return np.interp(x_exp,x_sim,y_sim) # Font sizes for labels and axes SMALL_SIZE = 10 @@ -93,10 +95,43 @@ ax.set_xlim(left=0,right=7200) ax.xaxis.set_ticks(np.arange(0, 7205, 1800)) plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) -# tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP7, simulation_flux_left_TMAP7/2 + flux_environment) -# RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux)**2) ) -# RMSPE = RMSE*100/np.mean(experiment_flux) -# ax.text(6000.0,0.85e18, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') + +# RMSPE (TMAP4 - 673 K) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_673) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_673)**2) ) +RMSPE = RMSE*100/np.mean(experiment_flux_673) +ax.text(7500.0,0.85e18, 'RMSPE (TMAP4 - 673 K) = %.2f '%RMSPE+'%',fontweight='bold') + +# RMSPE (TMAP4 - 873 K) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_873) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_873)**2) ) +RMSPE = RMSE*100/np.mean(experiment_flux_873) +ax.text(7500.0,0.65e18, 'RMSPE (TMAP4 - 873 K) = %.2f '%RMSPE+'%',fontweight='bold') + +# RMSPE (TMAP4 - 973 K) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_973) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_973)**2) ) +RMSPE = RMSE*100/np.mean(experiment_flux_973) +ax.text(7500.0,0.5e18, 'RMSPE (TMAP4 - 973 K) = %.2f '%RMSPE+'%',fontweight='bold') + +# RMSPE (TMAP8 - 673 K) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_673, simulation_flux_left_673) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_673)**2) ) +RMSPE = RMSE*100/np.mean(experiment_flux_673) +ax.text(7500.0,0.17e18, 'RMSPE (TMAP8 - 673 K) = %.2f '%RMSPE+'%',fontweight='bold') + +# RMSPE (TMAP8 - 873 K) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_873, simulation_flux_left_873) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_873)**2) ) +RMSPE = RMSE*100/np.mean(experiment_flux_873) +ax.text(7500.0,0.13e18, 'RMSPE (TMAP8 - 873 K) = %.2f '%RMSPE+'%',fontweight='bold') + +# RMSPE (TMAP8 - 973 K) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_973, simulation_flux_left_973) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_973)**2) ) +RMSPE = RMSE*100/np.mean(experiment_flux_973) +ax.text(7500.0,1e17, 'RMSPE (TMAP8 - 973 K) = %.2f '%RMSPE+'%',fontweight='bold') + ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, right=True, labelsize=MEDIUM_SIZE) ax.grid(True, which='minor', color='0.9', linestyle='--') From 73ff72b5900854b157dbfcdf7b1df8dad4f1f89b Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Wed, 18 Mar 2026 11:57:25 -0600 Subject: [PATCH 29/36] Add to caption about RMSPE values --- doc/content/verification_and_validation/val-2i.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/content/verification_and_validation/val-2i.md b/doc/content/verification_and_validation/val-2i.md index 6ebcb8456..91bb00616 100644 --- a/doc/content/verification_and_validation/val-2i.md +++ b/doc/content/verification_and_validation/val-2i.md @@ -159,7 +159,7 @@ Using the model described here and in [!cite](Shimada2018), the output from TMAP image_name=val-2i_comparison.png style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto id=val-2i_comparison - caption=Comparison of TMAP8 calculations (with trapping) with TMAP4 results and experimental data during TDS process. RMSPE values are shown on the plot. + caption=Comparison of TMAP8 calculations (with trapping) with TMAP4 results and experimental data during TDS process. RMSPE values comparing TMAP4 and TMAP8 to the experimental data are shown on the plot. ## Input files From b41cfdffdb920c1c6cfcabb21f1c068b7d204d39 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Wed, 18 Mar 2026 13:34:55 -0600 Subject: [PATCH 30/36] Perform black formatting on val-2i python files --- test/tests/val-2i/comparison_val-2i.py | 247 +++++++++++++----- .../val-2i/val-2i_temperature_history.py | 69 ++--- 2 files changed, 213 insertions(+), 103 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 6246d2022..532880123 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -10,131 +10,234 @@ os.chdir(script_folder) # Read TMAP8 simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_673_out.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./gold/val-2i_673_out.csv" simulation_673_data = pd.read_csv(csv_folder) -simulation_time_673 = simulation_673_data['time'] -simulation_flux_left_673 = simulation_673_data['scaled_flux_surface_left'] +simulation_time_673 = simulation_673_data["time"] +simulation_flux_left_673 = simulation_673_data["scaled_flux_surface_left"] -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_873_out.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./gold/val-2i_873_out.csv" simulation_873_data = pd.read_csv(csv_folder) -simulation_time_873 = simulation_873_data['time'] -simulation_flux_left_873 = simulation_873_data['scaled_flux_surface_left'] +simulation_time_873 = simulation_873_data["time"] +simulation_flux_left_873 = simulation_873_data["scaled_flux_surface_left"] -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_973_out.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./gold/val-2i_973_out.csv" simulation_973_data = pd.read_csv(csv_folder) -simulation_time_973 = simulation_973_data['time'] -simulation_flux_left_973 = simulation_973_data['scaled_flux_surface_left'] +simulation_time_973 = simulation_973_data["time"] +simulation_flux_left_973 = simulation_973_data["scaled_flux_surface_left"] # Read TMAP4 simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/tmap4_data.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./tmap4_data.csv" simulation_TMAP4_data = pd.read_csv(csv_folder) -simulation_time_TMAP4 = simulation_TMAP4_data['time (s)'] -simulation_temperature_TMAP4 = simulation_TMAP4_data['temperature (K)'] -simulation_flux_TMAP4_673 = simulation_TMAP4_data['TMAP - 400C (D m^-2 s^-1)'] -simulation_flux_TMAP4_873 = simulation_TMAP4_data['TMAP - 600C (D m^-2 s^-1)'] -simulation_flux_TMAP4_973 = simulation_TMAP4_data['TMAP - 700C (D m^-2 s^-1)'] +simulation_time_TMAP4 = simulation_TMAP4_data["time (s)"] +simulation_temperature_TMAP4 = simulation_TMAP4_data["temperature (K)"] +simulation_flux_TMAP4_673 = simulation_TMAP4_data["TMAP - 400C (D m^-2 s^-1)"] +simulation_flux_TMAP4_873 = simulation_TMAP4_data["TMAP - 600C (D m^-2 s^-1)"] +simulation_flux_TMAP4_973 = simulation_TMAP4_data["TMAP - 700C (D m^-2 s^-1)"] # Read experiment data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/experimental_data.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./experimental_data.csv" experiment_data = pd.read_csv(csv_folder) -experiment_time = experiment_data['time (s)'] -experiment_temperature = experiment_data['temperature (K)'] -experiment_flux_673 = experiment_data['Exp - 400C (D m^-2 s^-1)'] -experiment_flux_873 = experiment_data['Exp - 600C (D m^-2 s^-1)'] -experiment_flux_973 = experiment_data['Exp - 700C (D m^-2 s^-1)'] +experiment_time = experiment_data["time (s)"] +experiment_temperature = experiment_data["temperature (K)"] +experiment_flux_673 = experiment_data["Exp - 400C (D m^-2 s^-1)"] +experiment_flux_873 = experiment_data["Exp - 600C (D m^-2 s^-1)"] +experiment_flux_973 = experiment_data["Exp - 700C (D m^-2 s^-1)"] -file_base = 'val-2i_comparison' +file_base = "val-2i_comparison" ############################ desorption flux atom/m$^2$/s ############################ fig = plt.figure(figsize=[6.5, 5.5]) gs = gridspec.GridSpec(1, 1) ax = fig.add_subplot(gs[0]) # TMAP8 -ax.semilogy(simulation_time_673-12000, simulation_flux_left_673, linestyle='-', label=r"673 K", c='blue', linewidth=3.0) -ax.semilogy(simulation_time_873-12000, simulation_flux_left_873, linestyle='-', label=r"873 K", c='red', linewidth=3.0) -ax.semilogy(simulation_time_973-12000, simulation_flux_left_973, linestyle='-', label=r"973 K", c='green', linewidth=3.0) +ax.semilogy( + simulation_time_673 - 12000, + simulation_flux_left_673, + linestyle="-", + label=r"673 K", + c="blue", + linewidth=3.0, +) +ax.semilogy( + simulation_time_873 - 12000, + simulation_flux_left_873, + linestyle="-", + label=r"873 K", + c="red", + linewidth=3.0, +) +ax.semilogy( + simulation_time_973 - 12000, + simulation_flux_left_973, + linestyle="-", + label=r"973 K", + c="green", + linewidth=3.0, +) # TMAP4 -ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_673, linestyle='--', label=r"TMAP4 - 673 K", c='blue', linewidth=3.0, alpha=0.7) -ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_873, linestyle='--', label=r"TMAP4 - 873 K", c='red', linewidth=3.0, alpha=0.7) -ax.semilogy(simulation_time_TMAP4, simulation_flux_TMAP4_973, linestyle='--', label=r"TMAP4 - 973 K", c='green', linewidth=3.0, alpha=0.7) +ax.semilogy( + simulation_time_TMAP4, + simulation_flux_TMAP4_673, + linestyle="--", + label=r"TMAP4 - 673 K", + c="blue", + linewidth=3.0, + alpha=0.7, +) +ax.semilogy( + simulation_time_TMAP4, + simulation_flux_TMAP4_873, + linestyle="--", + label=r"TMAP4 - 873 K", + c="red", + linewidth=3.0, + alpha=0.7, +) +ax.semilogy( + simulation_time_TMAP4, + simulation_flux_TMAP4_973, + linestyle="--", + label=r"TMAP4 - 973 K", + c="green", + linewidth=3.0, + alpha=0.7, +) # Experimental Data -s = (3.0)**2 -ax.scatter(experiment_time, experiment_flux_673, marker='o', s=s, label=r"Exp - 673 K", c='blue', alpha=0.3) -ax.scatter(experiment_time, experiment_flux_873, marker='o', s=s, label=r"Exp - 873 K", c='red', alpha=0.3) -ax.scatter(experiment_time, experiment_flux_973, marker='o', s=s, label=r"Exp - 973 K", c='green', alpha=0.3) +s = (3.0) ** 2 +ax.scatter( + experiment_time, + experiment_flux_673, + marker="o", + s=s, + label=r"Exp - 673 K", + c="blue", + alpha=0.3, +) +ax.scatter( + experiment_time, + experiment_flux_873, + marker="o", + s=s, + label=r"Exp - 873 K", + c="red", + alpha=0.3, +) +ax.scatter( + experiment_time, + experiment_flux_973, + marker="o", + s=s, + label=r"Exp - 973 K", + c="green", + alpha=0.3, +) + def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): - return np.interp(x_exp,x_sim,y_sim) + return np.interp(x_exp, x_sim, y_sim) + # Font sizes for labels and axes SMALL_SIZE = 10 MEDIUM_SIZE = 14 BIGGER_SIZE = 16 -ax.set_xlabel(u'Time (s)', weight='bold', fontsize=BIGGER_SIZE) -ax.set_ylabel(u"Desorption flux (H$_2$/m$^2$/s)", weight='bold', fontsize=BIGGER_SIZE) +ax.set_xlabel("Time (s)", weight="bold", fontsize=BIGGER_SIZE) +ax.set_ylabel("Desorption flux (H$_2$/m$^2$/s)", weight="bold", fontsize=BIGGER_SIZE) ax.legend(loc="upper left", fontsize=SMALL_SIZE) ax.set_ylim(bottom=6e15, top=4.0e18) -ax.set_xlim(left=0,right=7200) +ax.set_xlim(left=0, right=7200) ax.xaxis.set_ticks(np.arange(0, 7205, 1800)) -plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) +plt.grid(visible=True, which="major", color="0.65", linestyle="--", alpha=0.3) # RMSPE (TMAP4 - 673 K) -tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_673) -RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_673)**2) ) -RMSPE = RMSE*100/np.mean(experiment_flux_673) -ax.text(7500.0,0.85e18, 'RMSPE (TMAP4 - 673 K) = %.2f '%RMSPE+'%',fontweight='bold') +tmap_flux_for_rmspe = numerical_solution_on_experiment_input( + experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_673 +) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_673) ** 2)) +RMSPE = RMSE * 100 / np.mean(experiment_flux_673) +ax.text( + 7500.0, 0.85e18, "RMSPE (TMAP4 - 673 K) = %.2f " % RMSPE + "%", fontweight="bold" +) # RMSPE (TMAP4 - 873 K) -tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_873) -RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_873)**2) ) -RMSPE = RMSE*100/np.mean(experiment_flux_873) -ax.text(7500.0,0.65e18, 'RMSPE (TMAP4 - 873 K) = %.2f '%RMSPE+'%',fontweight='bold') +tmap_flux_for_rmspe = numerical_solution_on_experiment_input( + experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_873 +) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_873) ** 2)) +RMSPE = RMSE * 100 / np.mean(experiment_flux_873) +ax.text( + 7500.0, 0.65e18, "RMSPE (TMAP4 - 873 K) = %.2f " % RMSPE + "%", fontweight="bold" +) # RMSPE (TMAP4 - 973 K) -tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_973) -RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_973)**2) ) -RMSPE = RMSE*100/np.mean(experiment_flux_973) -ax.text(7500.0,0.5e18, 'RMSPE (TMAP4 - 973 K) = %.2f '%RMSPE+'%',fontweight='bold') +tmap_flux_for_rmspe = numerical_solution_on_experiment_input( + experiment_time, simulation_time_TMAP4, simulation_flux_TMAP4_973 +) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_973) ** 2)) +RMSPE = RMSE * 100 / np.mean(experiment_flux_973) +ax.text( + 7500.0, 0.5e18, "RMSPE (TMAP4 - 973 K) = %.2f " % RMSPE + "%", fontweight="bold" +) # RMSPE (TMAP8 - 673 K) -tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_673, simulation_flux_left_673) -RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_673)**2) ) -RMSPE = RMSE*100/np.mean(experiment_flux_673) -ax.text(7500.0,0.17e18, 'RMSPE (TMAP8 - 673 K) = %.2f '%RMSPE+'%',fontweight='bold') +tmap_flux_for_rmspe = numerical_solution_on_experiment_input( + experiment_time, simulation_time_673, simulation_flux_left_673 +) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_673) ** 2)) +RMSPE = RMSE * 100 / np.mean(experiment_flux_673) +ax.text( + 7500.0, 0.17e18, "RMSPE (TMAP8 - 673 K) = %.2f " % RMSPE + "%", fontweight="bold" +) # RMSPE (TMAP8 - 873 K) -tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_873, simulation_flux_left_873) -RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_873)**2) ) -RMSPE = RMSE*100/np.mean(experiment_flux_873) -ax.text(7500.0,0.13e18, 'RMSPE (TMAP8 - 873 K) = %.2f '%RMSPE+'%',fontweight='bold') +tmap_flux_for_rmspe = numerical_solution_on_experiment_input( + experiment_time, simulation_time_873, simulation_flux_left_873 +) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_873) ** 2)) +RMSPE = RMSE * 100 / np.mean(experiment_flux_873) +ax.text( + 7500.0, 0.13e18, "RMSPE (TMAP8 - 873 K) = %.2f " % RMSPE + "%", fontweight="bold" +) # RMSPE (TMAP8 - 973 K) -tmap_flux_for_rmspe = numerical_solution_on_experiment_input(experiment_time, simulation_time_973, simulation_flux_left_973) -RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe-experiment_flux_973)**2) ) -RMSPE = RMSE*100/np.mean(experiment_flux_973) -ax.text(7500.0,1e17, 'RMSPE (TMAP8 - 973 K) = %.2f '%RMSPE+'%',fontweight='bold') - -ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, - right=True, labelsize=MEDIUM_SIZE) -ax.grid(True, which='minor', color='0.9', linestyle='--') -ax.set_axisbelow(True) # Ensures that grid is drawn behind data. Without this, sometimes the grid is seen atop marker points. -plt.savefig(f'{file_base}.png', bbox_inches='tight', dpi=300) +tmap_flux_for_rmspe = numerical_solution_on_experiment_input( + experiment_time, simulation_time_973, simulation_flux_left_973 +) +RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_973) ** 2)) +RMSPE = RMSE * 100 / np.mean(experiment_flux_973) +ax.text(7500.0, 1e17, "RMSPE (TMAP8 - 973 K) = %.2f " % RMSPE + "%", fontweight="bold") + +ax.tick_params( + axis="both", + which="both", + direction="out", + bottom=True, + top=True, + left=True, + right=True, + labelsize=MEDIUM_SIZE, +) +ax.grid(True, which="minor", color="0.9", linestyle="--") +ax.set_axisbelow( + True +) # Ensures that grid is drawn behind data. Without this, sometimes the grid is seen atop marker points. +plt.savefig(f"{file_base}.png", bbox_inches="tight", dpi=300) plt.close(fig) diff --git a/test/tests/val-2i/val-2i_temperature_history.py b/test/tests/val-2i/val-2i_temperature_history.py index 3ef46604f..d7f83a956 100644 --- a/test/tests/val-2i/val-2i_temperature_history.py +++ b/test/tests/val-2i/val-2i_temperature_history.py @@ -32,50 +32,50 @@ os.chdir(script_folder) # Necessary parameters -initial_temperature = [673, 873, 973] # K -hold_time = [7183, 6341, 5952] # s -cooling_time_constant = 1200 # s -temperature_room = 293 # K -temperature_min = 300 # K -TDS_start = 12000 # s -TDS_ramp_end = 17238 # s -TDS_end = 19038 # s -final_temperature = 1173 # K -temperature_ramp_rate = 10/60 # K/s +initial_temperature = [673, 873, 973] # K +hold_time = [7183, 6341, 5952] # s +cooling_time_constant = 1200 # s +temperature_room = 293 # K +temperature_min = 300 # K +TDS_start = 12000 # s +TDS_ramp_end = 17238 # s +TDS_end = 19038 # s +final_temperature = 1173 # K +temperature_ramp_rate = 10 / 60 # K/s -file_base = 'val-2i_temperature_history' +file_base = "val-2i_temperature_history" time_series = [] cooling_data = [] # Read TMAP8 simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_673_out.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./gold/val-2i_673_out.csv" simulation_673_data = pd.read_csv(csv_folder) -simulation_time_673 = simulation_673_data['time'] -simulation_temperature_673 = simulation_673_data['temperature'] +simulation_time_673 = simulation_673_data["time"] +simulation_temperature_673 = simulation_673_data["temperature"] time_series.append(simulation_time_673) cooling_data.append(simulation_temperature_673) -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_873_out.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./gold/val-2i_873_out.csv" simulation_873_data = pd.read_csv(csv_folder) -simulation_time_873 = simulation_873_data['time'] -simulation_temperature_873 = simulation_873_data['temperature'] +simulation_time_873 = simulation_873_data["time"] +simulation_temperature_873 = simulation_873_data["temperature"] time_series.append(simulation_time_873) cooling_data.append(simulation_temperature_873) -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_973_out.csv" -else: # if in test folder +else: # if in test folder csv_folder = "./gold/val-2i_973_out.csv" simulation_973_data = pd.read_csv(csv_folder) -simulation_time_973 = simulation_973_data['time'] -simulation_temperature_973 = simulation_973_data['temperature'] +simulation_time_973 = simulation_973_data["time"] +simulation_temperature_973 = simulation_973_data["temperature"] time_series.append(simulation_time_973) cooling_data.append(simulation_temperature_973) @@ -84,24 +84,31 @@ ax = fig.add_subplot(gs[0]) for i in range(len(cooling_data)): - label = "TMAP8 - " + str(initial_temperature[i]) + " K" - ax.plot(time_series[i], cooling_data[i], linestyle='-', linewidth=4.0, label=label) + label = "TMAP8 - " + str(initial_temperature[i]) + " K" + ax.plot(time_series[i], cooling_data[i], linestyle="-", linewidth=4.0, label=label) # Font sizes for labels and axes SMALL_SIZE = 12 MEDIUM_SIZE = 14 BIGGER_SIZE = 16 -ax.set_xlabel(u'Time [s]', weight='bold', fontsize=BIGGER_SIZE) -ax.set_ylabel(u'Temperature [K]', weight='bold', fontsize=BIGGER_SIZE) +ax.set_xlabel("Time [s]", weight="bold", fontsize=BIGGER_SIZE) +ax.set_ylabel("Temperature [K]", weight="bold", fontsize=BIGGER_SIZE) ax.legend(loc="best", fontsize=SMALL_SIZE) ax.set_xlim(left=0, right=20001) start, end = ax.get_xlim() ax.xaxis.set_ticks(np.arange(start, end, 5000)) ax.set_ylim(bottom=290, top=1200) ax.minorticks_on() -ax.tick_params(axis='both', which='both', direction='out', bottom=True, top=True, left=True, - right=True, labelsize=MEDIUM_SIZE) -plt.savefig(f'{file_base}.png', bbox_inches='tight', dpi=300) +ax.tick_params( + axis="both", + which="both", + direction="out", + bottom=True, + top=True, + left=True, + right=True, + labelsize=MEDIUM_SIZE, +) +plt.savefig(f"{file_base}.png", bbox_inches="tight", dpi=300) plt.close(fig) - From e1a527a7d6d7e3531240287567cd43982d23c4f0 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 19 Mar 2026 09:35:39 -0600 Subject: [PATCH 31/36] Simplify outputs setup Some of this was needed during debug, but is no longer. This change also makes it easier to turn off Exodus output for testing. --- test/tests/val-2i/tests | 7 ++++--- test/tests/val-2i/val-2i.i | 15 ++------------- 2 files changed, 6 insertions(+), 16 deletions(-) diff --git a/test/tests/val-2i/tests b/test/tests/val-2i/tests index 6c8b5f913..72c155b56 100644 --- a/test/tests/val-2i/tests +++ b/test/tests/val-2i/tests @@ -5,13 +5,14 @@ [val-2i_673K_light] type = CSVDiff input = 'val-2i.i' - cli_args = "simulation_time='${units 50 s}' Outputs/file_base=val-2i_673_light" + cli_args = "simulation_time='${units 50 s}' Outputs/file_base=val-2i_673_light Outputs/exodus=false" csvdiff = val-2i_673_light.csv requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten.' [] [val-2i_673K] type = CSVDiff input = 'val-2i.i' + cli_args = "Outputs/exodus=false" csvdiff = val-2i_673_out.csv heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' @@ -19,7 +20,7 @@ [val-2i_873K] type = CSVDiff input = 'val-2i.i' - cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 873 K}'" + cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 873 K}' Outputs/exodus=false" csvdiff = val-2i_873_out.csv heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' @@ -27,7 +28,7 @@ [val-2i_973K] type = CSVDiff input = 'val-2i.i' - cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 973 K}'" + cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 973 K}' Outputs/exodus=false" csvdiff = val-2i_973_out.csv heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 62aef004e..b0f9f5000 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -13,7 +13,6 @@ TPE_hold_time = '${units 7200 s}' TDS_initial_time = '${units 12000 s}' TDS_ramp_end = '${units 17238 s}' simulation_time = '${units 19200 s}' -outputs_initial_time = '${units 0 s}' step_interval_max = 15 # (-) step_interval_min = 6 # (-) bound_value_min = '${units 1e-10 at/mum^3}' @@ -203,7 +202,6 @@ temperature_min = '${units 300 K}' functor_names = 'temperature_function' functor_symbols = 'temperature_function' expression = '${diffusivity_coefficient} * exp(- ${E_a} / ${kB} / temperature_function)' - output_properties = 'diffusivity' [] [converter_to_regular] type = MaterialADConverter @@ -265,7 +263,6 @@ temperature_min = '${units 300 K}' scaling_factor = '${units 1 m^2 -> mum^2}' value = flux_surface_left execute_on = 'initial nonlinear linear timestep_end' - outputs = 'console csv exodus' [] [flux_surface_right] # (D / mum^2 / s) type = SideDiffusiveFluxIntegral @@ -321,14 +318,6 @@ temperature_min = '${units 300 K}' [Outputs] file_base = 'val-2i_${temperature_exposure}_out' - [csv] - type = CSV - start_time = ${outputs_initial_time} - [] - [exodus] - type = Exodus - start_time = ${outputs_initial_time} - output_material_properties = true - time_step_interval = 20 - [] + csv = true + exodus = true [] From 8ebe7bf04a66a6d71583fc0f18cd19c32bd64c66 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 19 Mar 2026 09:37:18 -0600 Subject: [PATCH 32/36] Switch to MUMPS and reduce bounds min to zero The MUMPS change will hopefully help with robustness in parallel / distributed mesh --- test/tests/val-2i/gold/val-2i_673_light.csv | 65 +- test/tests/val-2i/gold/val-2i_673_out.csv | 4082 ++++++++++--------- test/tests/val-2i/gold/val-2i_873_out.csv | 3864 +++++++++--------- test/tests/val-2i/gold/val-2i_973_out.csv | 4038 +++++++++--------- test/tests/val-2i/val-2i.i | 6 +- 5 files changed, 6044 insertions(+), 6011 deletions(-) diff --git a/test/tests/val-2i/gold/val-2i_673_light.csv b/test/tests/val-2i/gold/val-2i_673_light.csv index 8c03ae040..153f98355 100644 --- a/test/tests/val-2i/gold/val-2i_673_light.csv +++ b/test/tests/val-2i/gold/val-2i_673_light.csv @@ -1,24 +1,45 @@ time,scaled_flux_surface_left,temperature 0,0,0 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+19130.13462042,1.1916225381186e+16,1173 +19136.13462042,1.1880456322054e+16,1173 +19142.13462042,1.18448802748e+16,1173 +19148.13462042,1.1809495709527e+16,1173 +19154.13462042,1.177430111244e+16,1173 +19160.13462042,1.173929498564e+16,1173 +19166.13462042,1.1704475846911e+16,1173 +19172.13462042,1.1669842229517e+16,1173 +19178.13462042,1.1635392681998e+16,1173 +19184.13462042,1.1601125767972e+16,1173 +19190.13462042,1.1567040065939e+16,1173 +19196.13462042,1.1533134169091e+16,1173 +19200,1.1511385651947e+16,1173 diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index b0f9f5000..9f34f6353 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -15,7 +15,7 @@ TDS_ramp_end = '${units 17238 s}' simulation_time = '${units 19200 s}' step_interval_max = 15 # (-) step_interval_min = 6 # (-) -bound_value_min = '${units 1e-10 at/mum^3}' +bound_value_min = 0 # Implantation parameters flux_high = '${units 7.1e21 at/m^2/s -> at/mum^2/s}' @@ -297,8 +297,8 @@ temperature_min = '${units 300 K}' type = Transient scheme = bdf2 solve_type = NEWTON - petsc_options_iname = '-pc_type -snes_type' - petsc_options_value = 'lu vinewtonrsls' + petsc_options_iname = '-pc_type -pc_factor_mat_solver_type -snes_type' + petsc_options_value = 'lu mumps vinewtonrsls' end_time = ${simulation_time} line_search = 'none' From 8a04362a48f042d04acf9cf948f888e243f9a55c Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Thu, 19 Mar 2026 09:38:40 -0600 Subject: [PATCH 33/36] Differentiate requirements in val-2i tests --- test/tests/val-2i/tests | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/test/tests/val-2i/tests b/test/tests/val-2i/tests index 72c155b56..1ff02944c 100644 --- a/test/tests/val-2i/tests +++ b/test/tests/val-2i/tests @@ -15,7 +15,7 @@ cli_args = "Outputs/exodus=false" csvdiff = val-2i_673_out.csv heavy = true - requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten at 673 K plasma exposure to generate CSV data for use in comparisons with the experimental data.' [] [val-2i_873K] type = CSVDiff @@ -23,7 +23,7 @@ cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 873 K}' Outputs/exodus=false" csvdiff = val-2i_873_out.csv heavy = true - requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten at 873 K plasma exposure to generate CSV data for use in comparisons with the experimental data.' [] [val-2i_973K] type = CSVDiff @@ -31,7 +31,7 @@ cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 973 K}' Outputs/exodus=false" csvdiff = val-2i_973_out.csv heavy = true - requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten to generate CSV data for use in comparisons with the experimental data.' + requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten at 973 K plasma exposure to generate CSV data for use in comparisons with the experimental data.' [] # Comparison script test [val-2i_comparison] From a3122ee694bfe5ea7bfcd21e93e823ab8dbf6f39 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Mon, 17 Aug 2026 12:00:36 -0600 Subject: [PATCH 34/36] Apply suggestions from code review Co-authored-by: Pierre-Clement Simon --- doc/content/bib/tmap8.bib | 4 +- .../verification_and_validation/val-2i.md | 41 ++++++++++--------- .../val-2i/val-2i_temperature_history.py | 9 ---- 3 files changed, 23 insertions(+), 31 deletions(-) diff --git a/doc/content/bib/tmap8.bib b/doc/content/bib/tmap8.bib index fd6bb2a9b..3aebb1211 100644 --- a/doc/content/bib/tmap8.bib +++ b/doc/content/bib/tmap8.bib @@ -625,7 +625,7 @@ @article{Shimada2018 @article{Katoh2017phenix, author = {Yutai Katoh and Daniel Clark and Yoshio Ueda and Yuji Hatano and Minami Yoda and Adrian S. Sabau and Takehiko Yokomine and Lauren M. Garrison and J. Wilna Geringer and Akira Hasegawa and Tatsuya Hinoki and Masashi Shimada and Dean Buchenauer and Yasuhisa Oya and Takeo Muroga}, - title = {Progress in the U.S./Japan PHENIX Project for the Technological Assessment of Plasma Facing Components for DEMO Reactors}, + title = {{Progress in the U.S./Japan PHENIX Project for the Technological Assessment of Plasma Facing Components for DEMO Reactors}}, journal = {Fusion Science and Technology}, volume = {72}, number = {3}, @@ -637,7 +637,7 @@ @article{Katoh2017phenix @article{Shimada2017phenix, author = {Masashi Shimada and Yasuhisa Oya and Dean A. Buchenauer and Yuji Hatano}, - title = {Hydrogen Isotope Retention and Permeation in Neutron-Irradiated Tungsten and Tungsten Alloys Under PHENIX Collaboration}, + title = {Hydrogen Isotope Retention and Permeation in Neutron-Irradiated Tungsten and Tungsten Alloys Under {PHENIX} Collaboration}, journal = {Fusion Science and Technology}, volume = {72}, number = {4}, diff --git a/doc/content/verification_and_validation/val-2i.md b/doc/content/verification_and_validation/val-2i.md index 91bb00616..e2cd5d0dc 100644 --- a/doc/content/verification_and_validation/val-2i.md +++ b/doc/content/verification_and_validation/val-2i.md @@ -5,12 +5,14 @@ ## Case Description !style halign=left -This case reproduces, in updated form, the analysis published in [!cite](Shimada2018), where a modified form of the TMAP4 code (updated to include multiple trapping sites, though only one is used in this study) was utilized to explore deuterium retention and trapping within single-crystal tungsten samples irradiated in the [High Flux Isotope Reactor (HFIR)](https://neutrons.ornl.gov/hfir) facility at Oak Ridge National Laboratory and then exposed to a deuterium plasma within the [Tritium Plasma Experiment (TPE)](https://inl.gov/fusion-safety/star/) at Idaho National Laboratory. This was undertaken as part of the US-Japan Technological Assessment of Plasma Facing Components for DEMO Reactors (PHENIX) project [!citep](Katoh2017phenix, Shimada2017phenix). +This case reproduces, in updated form, the analysis published in [!cite](Shimada2018). +In the original study, a modified form of the TMAP4 code (updated to include multiple trapping sites, though only one is used in this study) was utilized to explore deuterium retention and trapping within neutron-irradiated single-crystal tungsten samples. +Samples were first irradiated in the [High Flux Isotope Reactor (HFIR)](https://neutrons.ornl.gov/hfir) facility at Oak Ridge National Laboratory and then exposed to a deuterium plasma within the [Tritium Plasma Experiment (TPE)](https://inl.gov/fusion-safety/star/) at Idaho National Laboratory. This was undertaken as part of the US-Japan Technological Assessment of Plasma Facing Components for DEMO Reactors (PHENIX) project [!citep](Katoh2017phenix, Shimada2017phenix). -In the experimental phase, six single-crystal tungsten disks were prepared from micro-tensile specimens using electrical discharge machining; the dimensions of the samples after machining were $4.0 \times 4.0 \times 0.5 \text{mm}^3$. After mechanical polishing, heat treatment was not performed to remove any remaining surface damage due to the production process (e.g., shallow cracks from machining and parallel striations from polishing) prior to neutron irradiation. As opposed to mirror-like laboratory conditions, these were judged to represent more realistic surfaces that might be experienced in plasma facing components in fusion devices. Experimental conditions for both the HFIR and TPE phases of the experiment are shown in [val-2i-experimental-conditions]. +In the experimental phase, six single-crystal tungsten disks were prepared from micro-tensile specimens using electrical discharge machining; the dimensions of the samples after machining were $4.0 \times 4.0 \times 0.5$ mm$^3$. After mechanical polishing, heat treatment was not performed to remove any remaining surface damage due to the production process (e.g., shallow cracks from machining and parallel striations from polishing) prior to neutron irradiation. As opposed to mirror-like laboratory conditions, these were judged to represent more realistic surfaces that might be experienced in plasma facing components in fusion devices. Experimental conditions for both the HFIR and TPE phases of the experiment are shown in [val-2i-experimental-conditions]. !table id=val-2i-experimental-conditions caption=The experimental (HFIR irradiation and TPE plasma) conditions for val-2i, from [!cite](Shimada2018). -| Specimen ID | HFIR irradiation temp. ($K$) | TPE exposure temp. ($K$) | TPE exposure flux ($\text{m}^{-2} \text{s}^{-1}$) | TPE exposure fluence ($\text{m}^{-2}$) +| Specimen ID | HFIR irradiation temp. (K) | TPE exposure temp. (K) | TPE exposure flux (m$^{-2} \cdot$ s$^{-1}$) | TPE exposure fluence (m$^{-2}$) | - | - | - | - | - | | W53A | 633 | 673 | $7.1 \times 10^{21}$ | $5.1 \times 10^{25}$ | | W53B | 633 | 673 | $4.7 \times 10^{21}$ | $5.0 \times 10^{25}$ | @@ -19,7 +21,7 @@ In the experimental phase, six single-crystal tungsten disks were prepared from | W26A | 1073 | 973 | $8.4 \times 10^{21}$ | $5.0 \times 10^{25}$ | | W26B | 1073 | 973 | $7.5 \times 10^{21}$ | $5.0 \times 10^{25}$ | -Note that the HFIR irradiation dose was calculated to approximately 0.1 dpa, and the incident ion energy in TPE was approximately 100eV (more info available in [!cite](Shimada2018)). In this model, the W53A, W55A, and W26A samples were used as the targets for comparison with the model for the thermal desorption spectroscopy (TDS) measurements. +Note that the HFIR irradiation dose was calculated to approximately 0.1 dpa, and the incident ion energy in TPE was approximately 100 eV (more info available in [!cite](Shimada2018)). In this effort, the W53A, W55A, and W26A samples were used to compare experimental thermal desorption spectroscopy (TDS) measurements to modeling predictions. 2-4 hours after deuterium plasma exposure (long enough for the specimen to cool from the TPE exposure temperature to approximately 300 K), the specimens were transferred to the TDS vacuum chamber. The TDS measurement process consisted of three phases: @@ -49,13 +51,13 @@ In this model, one mobile species is considered: deuterium. The hydrogen isotope where $C_M$ is the concentration of mobile deuterium, $D$ is the diffusivity, $C_T$ is the concentration of trapped deuterium in the material, and $S$ is the deuterium implantation source term from the TPE exposure. The diffusivity follows an Arrhenius relationship: \begin{equation} -D = D_{0} \exp\left(-\frac{E_{a}}{k_B T}\right) +D = D_{0} \exp\left(-\frac{E_{a}}{k_B T}\right), \end{equation} where $D_{0}$ is the pre-exponential factor, $E_{a}$ is the activation energy, $k_B$ is the Boltzmann constant, and $T$ is temperature. The implantation profile is in the form of a normal distribution, whose one-dimensional form is given by \begin{equation} -S(x, t) = S_s(t) \frac{(1-R_{\text{ref}})}{w_s \sqrt{2 \pi}} \exp \left[-\frac{1}{2} \left(\frac{x - d_s}{w_s}\right)^2 \right], +S(x, t) = S_s(t) \frac{1-R_{\text{ref}}}{w_s \sqrt{2 \pi}} \exp \left[-\frac{1}{2} \left(\frac{x - d_s}{w_s}\right)^2 \right], \end{equation} where $S_s$ is the surface flux as a function of time, $R_{\text{ref}}$ is a reflection coefficient (chosen to account for complex plasma-surface interactions described shortly), $w_s$ is the implantation source width, and $d_s$ is the implantation source depth. As mentioned in [!cite](Shimada2018), these parameters were obtained for 100 eV deuterium in tungsten by fitting output from the SRIM code. All parameters presented in this section are shown in [val-2i_diffusion_parameters]. @@ -66,7 +68,7 @@ where $S_s$ is the surface flux as a function of time, $R_{\text{ref}}$ is a ref The model includes a single trapping site to capture deuterium retention effects observed in the TDS spectra. The trapped concentration $C_T$ evolves according to: \begin{equation} -\frac{\partial C_T}{\partial t} = \alpha_t \frac{C_T^{\text{empty}} C_M}{N} - \alpha_r C_T +\frac{\partial C_T}{\partial t} = \alpha_t \frac{C_T^{\text{empty}} C_M}{N} - \alpha_r C_T, \end{equation} where $N$ is the lattice site density, and $C_T^{\text{empty}} = \chi N - C_T$ is the empty trap concentration with $\chi$ being the trap site fraction. $N$ is assumed to be the atomic density of tungsten. @@ -74,28 +76,28 @@ where $N$ is the lattice site density, and $C_T^{\text{empty}} = \chi N - C_T$ i The trapping and release rate coefficients follow Arrhenius relationships: \begin{equation} -\alpha_t = \alpha_{t0} \exp\left(-\frac{\epsilon_t}{k_B T}\right) +\alpha_t = \alpha_{t0} \exp\left(-\frac{\epsilon_t}{k_B T}\right), \end{equation} \begin{equation} -\alpha_r = \alpha_{r0} \exp\left(-\frac{\epsilon_r}{k_B T}\right) +\alpha_r = \alpha_{r0} \exp\left(-\frac{\epsilon_r}{k_B T}\right), \end{equation} where $\alpha_{t0}$ and $\alpha_{r0}$ are pre-factors of trapping and release rate coefficients and $\epsilon_t$ and $\epsilon_r$ are trapping and release energies. In this model, $\alpha_{t0}$ is defined as \begin{equation} -\alpha_{t0} = \frac{D_0}{\lambda_W^2} +\alpha_{t0} = \frac{D_0}{\lambda_W^2}, \end{equation} where $\lambda_W$ is the lattice constant for tungsten. !alert note title=Typo in [!cite](Shimada2018), Section 3 -There appears to be a typo for the definition of $\alpha_{t0}$ in [!cite](Shimada2018), where $\lambda_W$ is in the denominator instead of $\lambda_W^2$. This is inconsistent with the TMAP4 input file used in the original work, so we have corrected it in the documentation here and used the correct form for trapping coefficient in the TMAP8 input file. +There appears to be a typo for the definition of $\alpha_{t0}$ in [!cite](Shimada2018), where $\lambda_W$ is in the denominator instead of $\lambda_W^2$. This is inconsistent with the TMAP4 input file used in the original work and with the units of $\alpha_{t0}$, $D_0$, and $\lambda_W^2$. We have therefore corrected it in the documentation here and used the correct form for trapping coefficient in the TMAP8 input file. The release energy is defined as \begin{equation} -\epsilon_r = E_b + \epsilon_t +\epsilon_r = E_b + \epsilon_t, \end{equation} where $E_b$ is the binding energy of deuterium atoms in the trapping site. An initial uniform distribution of empty traps was assumed at the beginning of the simulation. All trapping parameters presented in this section are shown in [val-2i_trapping_parameters]. @@ -109,14 +111,14 @@ In addition to diffusion and trapping within the bulk material, hydrogen isotope C_M(x = 0, t) = 0. \end{equation} -As mentioned previously, the reflection coefficient $R_{ref}$ was adjusted as a fitting parameter to the model to account for plasma-surface interactions. To elaborate, at high deuterium flux with low diffusivity the location concentration of deuterium within the implantation depth is high. Coupled with the very high equilibrium gas pressure, near-surface precipitation follows, as described by [!cite](Kolasinski2013). Interconnected gas bubbles within the tungsten gives pathways for these precipitated $D_2$ molecules to escape, leading to a smaller diffusion length for the release of deuterium from solution. Subsequently, the amount of deuterium available to diffuse further past the implantation region is reduced. Thus, a portion of the implanted deuterium is "reflected" and unavailable as a source to the diffusion model. +As mentioned previously, the reflection coefficient $R_{ref}$ was adjusted as a fitting parameter to the model to account for plasma-surface interactions. To elaborate, at high deuterium flux with low diffusivity, the location concentration of deuterium within the implantation depth is high. Coupled with the very high equilibrium gas pressure, near-surface precipitation follows, as described by [!cite](Kolasinski2013). Interconnected gas bubbles within the tungsten gives pathways for these precipitated $D_2$ molecules to escape, leading to a smaller diffusion length for the release of deuterium from solution. Subsequently, the amount of deuterium available to diffuse further past the implantation region is reduced. Thus, a portion of the implanted deuterium is "reflected" and unavailable as a source to the diffusion model. ## Case and Model Parameters !style halign=left -[val-2i_diffusion_parameters] summarizes the detail of sample and experimental conditions from Shimada et al. [!citep](Shimada2018), as well as the model parameters from TODO, TODO, and estimated from validation cases in TMAP8. Where there are different parameters for each case, these are listed in order by specimen: W53A, W55A, and W26A. [val-2i_trapping_parameters] includes the trapping parameters from Karmonik et al. [!citep](karmonik1995proton) and estimated based on existing validation cases in TMAP8. +[val-2i_diffusion_parameters] summarizes the detail of sample and experimental conditions from [!cite](Shimada2018), as well as the model parameters from TODO, TODO, and estimated from validation cases in TMAP8. Where there are different parameters for each case, these are listed in order by specimen: W53A, W55A, and W26A. [val-2i_trapping_parameters] includes the trapping parameters from Karmonik et al. [!citep](karmonik1995proton) and estimated based on existing validation cases in TMAP8. -!table id=val-2i_diffusion_parameters caption=Experimental set up and diffusion parameters from Shimada et al. [!citep](Shimada2018) for deuterium transport in neutron-irradiated single-crystal tungsten. +!table id=val-2i_diffusion_parameters caption=Experimental set up and diffusion parameters from Shimada et al. [!citep](Shimada2018) for deuterium transport in neutron-irradiated single-crystal tungsten. Multiple parameter values correspond to [W53A, W55A, W26A]. | Parameter | Description | Value | Units | Reference | | --------- | ----------- | ----- | ----- | --------- | | $T_{\text{initial}}$ | Initial / plasma exposure temperature | \[673, 873, 973\] | K | [!cite](Shimada2018) | @@ -125,10 +127,10 @@ As mentioned previously, the reflection coefficient $R_{ref}$ was adjusted as a | $\beta$ | Heating rate | 10 | K/min | [!cite](Shimada2018) | | $l$ | Sample thickness | 0.5 | mm | [!cite](Shimada2018) | | $D_0$ | Diffusivity pre-exponential factor | $4.1 \times 10^{-7} / \sqrt{2}$ | m$^2$/s | [!cite](frauenfelder1969solution) and corrected for deuterium by [!cite](Causey2002) | -| $E_a$ | Activation energy of deuterium | 0.39 | eV | [!cite](frauenfelder1969solution) | +| $E_a$ | Activation energy of deuterium diffusion | 0.39 | eV | [!cite](frauenfelder1969solution) | | $C_{M,0}$ | Initial concentration of mobile species | 0 | at. / m$^{3}$ | [!cite](Shimada2018) | -!table id=val-2i_trapping_parameters caption=Trapping parameters for deuterium transport in single-crystal tungsten used in this case. +!table id=val-2i_trapping_parameters caption=Trapping parameters for deuterium transport in single-crystal tungsten used in this case. Multiple parameter values correspond to [W53A, W55A, W26A]. | Parameter | Description | Value | Units | Reference | | --------- | ----------- | ----- | ----- | --------- | | $N$ | Lattice site density | $6.323 \times 10^{28}$ | at. / m$^{-3}$ | [!cite](Shimada2018) | @@ -141,7 +143,7 @@ As mentioned previously, the reflection coefficient $R_{ref}$ was adjusted as a !alert note title=Typo in [!cite](Shimada2018), Section 3 There appears to be a typo for the definition of $\alpha_{r0}$ in [!cite](Shimada2018), where it is stated to be $10^{-13} \text{s}^{-1}$. This is inconsistent with the TMAP4 input file used in the original work, so we have corrected it in the documentation here and used the correct form for release rate coefficient in the TMAP8 input file. -!table id=val-2i_implantation_parameters caption=Implantation parameters for deuterium transport in single-crystal tungsten used in this case. +!table id=val-2i_implantation_parameters caption=Implantation parameters for deuterium transport in single-crystal tungsten used in this case. Multiple parameter values correspond to [W53A, W55A, W26A]. | Parameter | Description | Value | Units | Reference | | --------- | ----------- | ----- | ----- | --------- | | $S_s(t=0)$ | Initial plasma exposure flux | 0 | at. / m$^{2}$ / s | [!cite](Shimada2018) | @@ -159,7 +161,7 @@ Using the model described here and in [!cite](Shimada2018), the output from TMAP image_name=val-2i_comparison.png style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto id=val-2i_comparison - caption=Comparison of TMAP8 calculations (with trapping) with TMAP4 results and experimental data during TDS process. RMSPE values comparing TMAP4 and TMAP8 to the experimental data are shown on the plot. + caption=Comparison of TMAP8 calculations (with trapping) with TMAP4 results and experimental data during TDS process. Root mean square percentage error (RMSPE) values comparing TMAP4 and TMAP8 to the experimental data are shown on the plot. ## Input files @@ -169,7 +171,6 @@ The input file for this validation case is: - [/val-2i.i]: Simulates deuterium transport in neutron-irradiated single-crystal tungsten with trapping effects using the parameters and model configuration described in this text. -!alert note The base input file shows the parameters specific to the 673 K (W53A) case. The other cases are run in testing using command line arguments to adjust the trapping site fraction, the plasma exposure temperature, the binding energy, and the reflection coefficient on-the-fly. More information about these tests can be found in the test specification file for this case, namely [/val-2i/tests]. diff --git a/test/tests/val-2i/val-2i_temperature_history.py b/test/tests/val-2i/val-2i_temperature_history.py index d7f83a956..dff9fa23e 100644 --- a/test/tests/val-2i/val-2i_temperature_history.py +++ b/test/tests/val-2i/val-2i_temperature_history.py @@ -33,15 +33,6 @@ # Necessary parameters initial_temperature = [673, 873, 973] # K -hold_time = [7183, 6341, 5952] # s -cooling_time_constant = 1200 # s -temperature_room = 293 # K -temperature_min = 300 # K -TDS_start = 12000 # s -TDS_ramp_end = 17238 # s -TDS_end = 19038 # s -final_temperature = 1173 # K -temperature_ramp_rate = 10 / 60 # K/s file_base = "val-2i_temperature_history" From d845d2e41ada6c9d718ad82df488ca3963f1aca1 Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 18 Aug 2026 11:29:53 -0600 Subject: [PATCH 35/36] Fixup bug in RMSPE calculation; TMAP8 time series data was not being consistently shifted Add a note about why we do this to the comparison script --- test/tests/val-2i/comparison_val-2i.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 532880123..49db0fbeb 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -10,12 +10,13 @@ os.chdir(script_folder) # Read TMAP8 simulation data +# (time series data is shifted by 12,000 s to align with desorption time series from experiment and TMAP4) if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder csv_folder = "../../../../test/tests/val-2i/gold/val-2i_673_out.csv" else: # if in test folder csv_folder = "./gold/val-2i_673_out.csv" simulation_673_data = pd.read_csv(csv_folder) -simulation_time_673 = simulation_673_data["time"] +simulation_time_673 = simulation_673_data["time"] - 12000 simulation_flux_left_673 = simulation_673_data["scaled_flux_surface_left"] if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -23,7 +24,7 @@ else: # if in test folder csv_folder = "./gold/val-2i_873_out.csv" simulation_873_data = pd.read_csv(csv_folder) -simulation_time_873 = simulation_873_data["time"] +simulation_time_873 = simulation_873_data["time"] - 12000 simulation_flux_left_873 = simulation_873_data["scaled_flux_surface_left"] if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -31,7 +32,7 @@ else: # if in test folder csv_folder = "./gold/val-2i_973_out.csv" simulation_973_data = pd.read_csv(csv_folder) -simulation_time_973 = simulation_973_data["time"] +simulation_time_973 = simulation_973_data["time"] - 12000 simulation_flux_left_973 = simulation_973_data["scaled_flux_surface_left"] # Read TMAP4 simulation data @@ -66,7 +67,7 @@ # TMAP8 ax.semilogy( - simulation_time_673 - 12000, + simulation_time_673, simulation_flux_left_673, linestyle="-", label=r"673 K", @@ -74,7 +75,7 @@ linewidth=3.0, ) ax.semilogy( - simulation_time_873 - 12000, + simulation_time_873, simulation_flux_left_873, linestyle="-", label=r"873 K", @@ -82,7 +83,7 @@ linewidth=3.0, ) ax.semilogy( - simulation_time_973 - 12000, + simulation_time_973, simulation_flux_left_973, linestyle="-", label=r"973 K", From fce18babfe60db09c19489b9eb542e3e31ca5bbd Mon Sep 17 00:00:00 2001 From: Casey Icenhour Date: Tue, 18 Aug 2026 16:36:28 -0600 Subject: [PATCH 36/36] Address more review comments - Document use of the `trap_per_free` scaling factor in val-2i.md and report its value used in val-2i.i. - Also in val-2i.md, replace TODO citation placeholders with the actual references and consolidate listing in input files section to being paragraph-based. - Simplify variable/parameter naming in val-2i.i since only one trapping site is modeled. That is, drop the "_1" suffixes (trapped_1 -> trapped, trap_per_free_1 -> trap_per_free, trapping_site_fraction_1 -> trapping_site_fraction, etc.). Also, update the matching `cli_args` in the tests file for the renamed trapping_site_fraction parameter. - Make the mobile species variable naming more clear (concentration -> mobile) and enable output of the trapped variable. - Improve comparison_val-2i.py plot readability: outline the TMAP8 and TMAP4 curves with a black stroke path effect, and color-match each RMSPE annotation to its corresponding curve. --- .../verification_and_validation/val-2i.md | 31 +++++++--- test/tests/val-2i/comparison_val-2i.py | 31 +++++----- test/tests/val-2i/tests | 4 +- test/tests/val-2i/val-2i.i | 61 +++++++++---------- 4 files changed, 69 insertions(+), 58 deletions(-) diff --git a/doc/content/verification_and_validation/val-2i.md b/doc/content/verification_and_validation/val-2i.md index e2cd5d0dc..38c675a63 100644 --- a/doc/content/verification_and_validation/val-2i.md +++ b/doc/content/verification_and_validation/val-2i.md @@ -5,7 +5,7 @@ ## Case Description !style halign=left -This case reproduces, in updated form, the analysis published in [!cite](Shimada2018). +This case reproduces, in updated form, the analysis published in [!cite](Shimada2018). In the original study, a modified form of the TMAP4 code (updated to include multiple trapping sites, though only one is used in this study) was utilized to explore deuterium retention and trapping within neutron-irradiated single-crystal tungsten samples. Samples were first irradiated in the [High Flux Isotope Reactor (HFIR)](https://neutrons.ornl.gov/hfir) facility at Oak Ridge National Laboratory and then exposed to a deuterium plasma within the [Tritium Plasma Experiment (TPE)](https://inl.gov/fusion-safety/star/) at Idaho National Laboratory. This was undertaken as part of the US-Japan Technological Assessment of Plasma Facing Components for DEMO Reactors (PHENIX) project [!citep](Katoh2017phenix, Shimada2017phenix). @@ -73,6 +73,20 @@ The model includes a single trapping site to capture deuterium retention effects where $N$ is the lattice site density, and $C_T^{\text{empty}} = \chi N - C_T$ is the empty trap concentration with $\chi$ being the trap site fraction. $N$ is assumed to be the atomic density of tungsten. +For a robust coupled nonlinear solve, TMAP8 does not solve directly for $C_T$. Instead, following the scaling approach described in [TrappingNodalKernel.md] and [getting_started/tmap8_user_notes.md#scaling exact=True], the finite-element trapped-species degree of freedom that TMAP8 actually solves for, $\hat{C}_T$, is related to the physical trapped concentration by + +\begin{equation} +C_T = \text{trap\_per\_free} \cdot \hat{C}_T, +\end{equation} + +where `trap_per_free` is a scaling factor chosen so that the numerical magnitude of $\hat{C}_T$ is comparable to that of the mobile concentration $C_M$. Substituting this relation into the equation for $C_T$ above and dividing through by `trap_per_free` gives the equation that is actually solved for $\hat{C}_T$: + +\begin{equation} +\frac{\partial \hat{C}_T}{\partial t} = \frac{\alpha_t}{\text{trap\_per\_free}} \frac{\left(\chi N - \text{trap\_per\_free} \cdot \hat{C}_T\right) C_M}{N} - \alpha_r \hat{C}_T. +\end{equation} + +In the [/val-2i.i] input file, this scaling is set through the `trap_per_free` parameter, with a value of $1 \times 10^6$. + The trapping and release rate coefficients follow Arrhenius relationships: \begin{equation} @@ -116,7 +130,7 @@ As mentioned previously, the reflection coefficient $R_{ref}$ was adjusted as a ## Case and Model Parameters !style halign=left -[val-2i_diffusion_parameters] summarizes the detail of sample and experimental conditions from [!cite](Shimada2018), as well as the model parameters from TODO, TODO, and estimated from validation cases in TMAP8. Where there are different parameters for each case, these are listed in order by specimen: W53A, W55A, and W26A. [val-2i_trapping_parameters] includes the trapping parameters from Karmonik et al. [!citep](karmonik1995proton) and estimated based on existing validation cases in TMAP8. +[val-2i_diffusion_parameters] summarizes the detail of sample and experimental conditions from [!cite](Shimada2018), as well as the model parameters from [!cite](frauenfelder1969solution), [!cite](Causey2002), and estimated from validation cases in TMAP8. Where there are different parameters for each case, these are listed in order by specimen: W53A, W55A, and W26A. [val-2i_trapping_parameters] includes the trapping parameters from Karmonik et al. [!citep](karmonik1995proton) and estimated based on existing validation cases in TMAP8. !table id=val-2i_diffusion_parameters caption=Experimental set up and diffusion parameters from Shimada et al. [!citep](Shimada2018) for deuterium transport in neutron-irradiated single-crystal tungsten. Multiple parameter values correspond to [W53A, W55A, W26A]. | Parameter | Description | Value | Units | Reference | @@ -166,13 +180,12 @@ Using the model described here and in [!cite](Shimada2018), the output from TMAP ## Input files !style halign=left -The input file for this validation case is: - -- [/val-2i.i]: Simulates deuterium transport in neutron-irradiated single-crystal tungsten with - trapping effects using the parameters and model configuration described in this text. - -The base input file shows the parameters specific to the 673 K (W53A) case. The other cases are run in testing using command line arguments to adjust the trapping site fraction, the plasma exposure temperature, the binding energy, and the reflection coefficient on-the-fly. +The input file for this validation case as described above is [/val-2i.i]. It shows the parameters +specific to the 673 K (W53A) case. The other cases are run in testing using command line arguments +to adjust the trapping site fraction, the plasma exposure temperature, the binding energy, and the +reflection coefficient on-the-fly. -More information about these tests can be found in the test specification file for this case, namely [/val-2i/tests]. +More information about these tests can be found in the test specification file for this case, namely +[/val-2i/tests]. !bibtex bibliography diff --git a/test/tests/val-2i/comparison_val-2i.py b/test/tests/val-2i/comparison_val-2i.py index 49db0fbeb..b76f38b76 100644 --- a/test/tests/val-2i/comparison_val-2i.py +++ b/test/tests/val-2i/comparison_val-2i.py @@ -1,4 +1,5 @@ import matplotlib.pyplot as plt +import matplotlib.patheffects as path_effects import numpy as np from matplotlib import gridspec import pandas as pd @@ -72,7 +73,7 @@ linestyle="-", label=r"673 K", c="blue", - linewidth=3.0, + linewidth=3.0, path_effects=[path_effects.withStroke(linewidth=5, foreground="black")] ) ax.semilogy( simulation_time_873, @@ -80,7 +81,7 @@ linestyle="-", label=r"873 K", c="red", - linewidth=3.0, + linewidth=3.0, path_effects=[path_effects.withStroke(linewidth=5, foreground="black")] ) ax.semilogy( simulation_time_973, @@ -88,7 +89,7 @@ linestyle="-", label=r"973 K", c="green", - linewidth=3.0, + linewidth=3.0, path_effects=[path_effects.withStroke(linewidth=5, foreground="black")] ) # TMAP4 @@ -99,7 +100,7 @@ label=r"TMAP4 - 673 K", c="blue", linewidth=3.0, - alpha=0.7, + alpha=0.7, path_effects=[path_effects.withStroke(linewidth=5, foreground="black")] ) ax.semilogy( simulation_time_TMAP4, @@ -108,7 +109,7 @@ label=r"TMAP4 - 873 K", c="red", linewidth=3.0, - alpha=0.7, + alpha=0.7, path_effects=[path_effects.withStroke(linewidth=5, foreground="black")] ) ax.semilogy( simulation_time_TMAP4, @@ -117,7 +118,7 @@ label=r"TMAP4 - 973 K", c="green", linewidth=3.0, - alpha=0.7, + alpha=0.7, path_effects=[path_effects.withStroke(linewidth=5, foreground="black")] ) # Experimental Data @@ -129,7 +130,7 @@ s=s, label=r"Exp - 673 K", c="blue", - alpha=0.3, + alpha=0.3 ) ax.scatter( experiment_time, @@ -138,7 +139,7 @@ s=s, label=r"Exp - 873 K", c="red", - alpha=0.3, + alpha=0.3 ) ax.scatter( experiment_time, @@ -147,7 +148,7 @@ s=s, label=r"Exp - 973 K", c="green", - alpha=0.3, + alpha=0.3 ) @@ -175,7 +176,7 @@ def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_673) ** 2)) RMSPE = RMSE * 100 / np.mean(experiment_flux_673) ax.text( - 7500.0, 0.85e18, "RMSPE (TMAP4 - 673 K) = %.2f " % RMSPE + "%", fontweight="bold" + 7500.0, 0.85e18, "RMSPE (TMAP4 - 673 K) = %.2f " % RMSPE + "%", fontweight="bold", color="blue" ) # RMSPE (TMAP4 - 873 K) @@ -185,7 +186,7 @@ def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_873) ** 2)) RMSPE = RMSE * 100 / np.mean(experiment_flux_873) ax.text( - 7500.0, 0.65e18, "RMSPE (TMAP4 - 873 K) = %.2f " % RMSPE + "%", fontweight="bold" + 7500.0, 0.65e18, "RMSPE (TMAP4 - 873 K) = %.2f " % RMSPE + "%", fontweight="bold", color="red" ) # RMSPE (TMAP4 - 973 K) @@ -195,7 +196,7 @@ def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_973) ** 2)) RMSPE = RMSE * 100 / np.mean(experiment_flux_973) ax.text( - 7500.0, 0.5e18, "RMSPE (TMAP4 - 973 K) = %.2f " % RMSPE + "%", fontweight="bold" + 7500.0, 0.5e18, "RMSPE (TMAP4 - 973 K) = %.2f " % RMSPE + "%", fontweight="bold", color="green" ) # RMSPE (TMAP8 - 673 K) @@ -205,7 +206,7 @@ def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_673) ** 2)) RMSPE = RMSE * 100 / np.mean(experiment_flux_673) ax.text( - 7500.0, 0.17e18, "RMSPE (TMAP8 - 673 K) = %.2f " % RMSPE + "%", fontweight="bold" + 7500.0, 0.17e18, "RMSPE (TMAP8 - 673 K) = %.2f " % RMSPE + "%", fontweight="bold", color="blue" ) # RMSPE (TMAP8 - 873 K) @@ -215,7 +216,7 @@ def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_873) ** 2)) RMSPE = RMSE * 100 / np.mean(experiment_flux_873) ax.text( - 7500.0, 0.13e18, "RMSPE (TMAP8 - 873 K) = %.2f " % RMSPE + "%", fontweight="bold" + 7500.0, 0.13e18, "RMSPE (TMAP8 - 873 K) = %.2f " % RMSPE + "%", fontweight="bold", color="red" ) # RMSPE (TMAP8 - 973 K) @@ -224,7 +225,7 @@ def numerical_solution_on_experiment_input(x_exp, x_sim, y_sim): ) RMSE = np.sqrt(np.mean((tmap_flux_for_rmspe - experiment_flux_973) ** 2)) RMSPE = RMSE * 100 / np.mean(experiment_flux_973) -ax.text(7500.0, 1e17, "RMSPE (TMAP8 - 973 K) = %.2f " % RMSPE + "%", fontweight="bold") +ax.text(7500.0, 1e17, "RMSPE (TMAP8 - 973 K) = %.2f " % RMSPE + "%", fontweight="bold", color="green") ax.tick_params( axis="both", diff --git a/test/tests/val-2i/tests b/test/tests/val-2i/tests index 1ff02944c..f15193483 100644 --- a/test/tests/val-2i/tests +++ b/test/tests/val-2i/tests @@ -20,7 +20,7 @@ [val-2i_873K] type = CSVDiff input = 'val-2i.i' - cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 873 K}' Outputs/exodus=false" + cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 1.91 eV -> J} / ${kB}}' trapping_site_fraction=0.0002 temperature_exposure='${units 873 K}' Outputs/exodus=false" csvdiff = val-2i_873_out.csv heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten at 873 K plasma exposure to generate CSV data for use in comparisons with the experimental data.' @@ -28,7 +28,7 @@ [val-2i_973K] type = CSVDiff input = 'val-2i.i' - cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction_1=0.0002 temperature_exposure='${units 973 K}' Outputs/exodus=false" + cli_args = "reflection_coefficient=0.99 binding_energy='${fparse ${units 2.21 eV -> J} / ${kB}}' trapping_site_fraction=0.0002 temperature_exposure='${units 973 K}' Outputs/exodus=false" csvdiff = val-2i_973_out.csv heavy = true requirement = 'The system shall be able to model deuterium transport in neutron-irradiated single-crystal tungsten at 973 K plasma exposure to generate CSV data for use in comparisons with the experimental data.' diff --git a/test/tests/val-2i/val-2i.i b/test/tests/val-2i/val-2i.i index 9f34f6353..a9fd9327b 100644 --- a/test/tests/val-2i/val-2i.i +++ b/test/tests/val-2i/val-2i.i @@ -34,13 +34,12 @@ E_a = '${units 0.39 eV -> J}' N = '${units 6.323e28 at/m^3 -> at/mum^3}' trapping_energy = '${fparse ${units 0.39 eV -> J} / ${kB}}' binding_energy = '${fparse ${units 1.41 eV -> J} / ${kB}}' -detrapping_energy_1 = '${fparse ${trapping_energy} + ${binding_energy}}' # (K) +detrapping_energy = '${fparse ${trapping_energy} + ${binding_energy}}' # (K) W_lattice_constant = '${units 3.16e-10 m -> mum}' -trapping_site_fraction_1 = 0.002 # (-) +trapping_site_fraction = 0.002 # (-) trapping_rate_prefactor = '${fparse ${diffusivity_coefficient} / ${W_lattice_constant}^2}' # (1/s) release_rate_prefactor = '${units 1e13 1/s}' -trap_per_free_1 = 1e6 # (-) - +trap_per_free = 1e6 # (-) # Thermal parameters temperature_exposure = '${units 673 K}' @@ -73,29 +72,28 @@ temperature_min = '${units 300 K}' [concentration_lower_bound] type = ConstantBounds variable = bounds_dummy - bounded_variable = concentration + bounded_variable = mobile bound_type = lower bound_value = ${bound_value_min} [] - [trapped_1_lower_bound] + [trapped_lower_bound] type = ConstantBounds variable = bounds_dummy - bounded_variable = trapped_1 + bounded_variable = trapped bound_type = lower bound_value = ${bound_value_min} [] [] [Variables] - [concentration] + [mobile] order = FIRST family = LAGRANGE initial_condition = ${initial_concentration} [] - [trapped_1] + [trapped] order = FIRST family = LAGRANGE - outputs = none [] [] @@ -128,54 +126,53 @@ temperature_min = '${units 300 K}' [Kernels] [time_diffusion_implantation] type = ADTimeDerivative - variable = concentration + variable = mobile extra_vector_tags = ref [] [diffusion_implantation] type = ADMatDiffusion - variable = concentration + variable = mobile diffusivity = diffusivity extra_vector_tags = ref [] [source] type = ADBodyForce - variable = concentration + variable = mobile function = concentration_source_normal_function [] # Trapping kernel - [coupled_time_trap_1] + [coupled_time_trap] type = ADCoefCoupledTimeDerivative - variable = concentration - v = trapped_1 - coef = ${trap_per_free_1} + variable = mobile + v = trapped + coef = ${trap_per_free} extra_vector_tags = ref [] [] [NodalKernels] - # First traps - [time_1] + [time] type = TimeDerivativeNodalKernel - variable = trapped_1 + variable = trapped [] - [trapping_1] + [trapping] type = TrappingNodalKernel - variable = trapped_1 - mobile_concentration = concentration + variable = trapped + mobile_concentration = mobile alpha_t = '${trapping_rate_prefactor}' trapping_energy = '${trapping_energy}' N = '${N}' - Ct0 = '${trapping_site_fraction_1}' + Ct0 = '${trapping_site_fraction}' temperature = 'temperature' - trap_per_free = ${trap_per_free_1} + trap_per_free = ${trap_per_free} extra_vector_tags = ref [] - [release_1] + [release] type = ReleasingNodalKernel - variable = trapped_1 + variable = trapped alpha_r = '${release_rate_prefactor}' - detrapping_energy = '${detrapping_energy_1}' + detrapping_energy = '${detrapping_energy}' temperature = 'temperature' [] [] @@ -183,13 +180,13 @@ temperature_min = '${units 300 K}' [BCs] [left] type = ADDirichletBC - variable = concentration + variable = mobile boundary = left value = 0 [] [right] type = ADDirichletBC - variable = concentration + variable = mobile boundary = right value = 0 [] @@ -253,7 +250,7 @@ temperature_min = '${units 300 K}' [] [flux_surface_left] # (D / mum^2 / s) type = SideDiffusiveFluxIntegral - variable = concentration + variable = mobile diffusivity = 'diffusivity_nonAD' boundary = 'left' outputs = none @@ -266,7 +263,7 @@ temperature_min = '${units 300 K}' [] [flux_surface_right] # (D / mum^2 / s) type = SideDiffusiveFluxIntegral - variable = concentration + variable = mobile diffusivity = 'diffusivity_nonAD' boundary = 'right' outputs = none