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69 changes: 69 additions & 0 deletions doc/content/bib/tmap8.bib
Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,75 @@ @book{Fogler1999
year = {1999},
}

@article{Ohira1989Li2O,
author = {O'Hira, S. and Hayashi, T. and Okuno, K. and Kudo, H.},
title = {{Tritium dissolution in and release from Li$_2$O}},
journal = {Fusion Engineering and Design},
volume = {8},
pages = {335--338},
year = {1989},
doi = {10.1016/S0920-3796(89)80127-9},
url = {https://doi.org/10.1016/S0920-3796(89)80127-9},
}

@article{Tanifuji1987Li2O,
author = {Tanifuji, T. and Noda, K. and Takahashi, T. and Watanabe, H.},
title = {{Tritium release from neutron-irradiated Li$_2$O: Diffusion in single crystal}},
journal = {Journal of Nuclear Materials},
volume = {149},
number = {2},
pages = {227--232},
year = {1987},
doi = {10.1016/0022-3115(87)90481-8},
url = {https://doi.org/10.1016/0022-3115(87)90481-8},
}

@article{Kurasawa1991Li2O,
author = {Kurasawa, Toshimasa and Watanabe, Hitoshi},
title = {The influence of surface phenomena on in-situ tritium release from lithium oxide},
journal = {Journal of Nuclear Materials},
volume = {179--181},
pages = {851--854},
year = {1991},
doi = {10.1016/0022-3115(91)90222-S},
url = {https://doi.org/10.1016/0022-3115(91)90222-S},
}

@article{Terai1988TTTExLi2O,
author = {Terai, T. and Takahashi, Y. and Tanaka, S.},
title = {{In-situ tritium release experiments from solid breeding materials (TTTEx) - Released chemical form of tritium and its diffusivities in Li$_2$O}},
journal = {Fusion Engineering and Design},
volume = {7},
pages = {345--351},
year = {1988},
doi = {10.1016/S0920-3796(88)80023-1},
url = {https://doi.org/10.1016/S0920-3796(88)80023-1},
}

@article{Katsuta1983Li2O,
author = {Katsuta, H. and Konishi, S. and Yoshida, H.},
title = {{Solubility and diffusivity of hydrogen in Li$_2$O}},
journal = {Journal of Nuclear Materials},
volume = {116},
number = {2--3},
pages = {244--248},
year = {1983},
doi = {10.1016/0022-3115(83)90108-3},
url = {https://doi.org/10.1016/0022-3115(83)90108-3},
}

@article{Tetenbaum1985LiOHInLi2O,
author = {Tetenbaum, M. and Fischer, A. K. and Johnson, C. E.},
title = {{Investigation of the solubility of LiOH in solid Li$_2$O}},
journal = {Fusion Technology},
volume = {7},
number = {1},
pages = {53--56},
year = {1985},
url = {https://www.osti.gov/biblio/5969087},
note = {OSTI ID: 5969087},
}

@article{CODATA2021552941,
author = {Eite Tiesinga and Peter Mohr and David Newell and Barry Taylor},
title = {{CODATA} Recommended Values of the Fundamental Physical Constants: 2018},
Expand Down
18 changes: 18 additions & 0 deletions doc/content/source/materials/Li2OTransportMaterials.md
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# Li2O Transport Materials

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Please convert all Li2O to Li$_2$O in body text.


This page groups the current Li2O transport-property material documentation.

The current set includes:

- [TritiumDiffusivityLi2O.md]
- [TritiumSolubilityLi2O.md]

## Current Scope
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These links should be combined with the descriptions below...... - [Link] covers....


- `TritiumDiffusivityLi2O` covers the shortlisted source-backed tritium diffusivity models for Li2O.

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- `TritiumDiffusivityLi2O` covers the shortlisted source-backed tritium diffusivity models for Li2O.
- `TritiumDiffusivityLi2O` covers the shortlisted, source-backed tritium diffusivity models for Li2O.

- `TritiumSolubilityLi2O` currently targets reduced-species solubility only.

## Still Deferred

- Katsuta et al. (1983) Li2O solubility and H/D diffusivity models until the exact primary-source coefficients are verified.
- Oxidized LiOH/LiOT solution chemistry as a direct scalar `solubility` law.
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I would adjust the heading and text here to read less like an AI summary and more like a roadmap / highlight of what you have planned.

47 changes: 47 additions & 0 deletions doc/content/source/materials/TritiumDiffusivityLi2O.md
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# TritiumDiffusivityLi2O

!syntax description /Materials/TritiumDiffusivityLi2O

## Overview

`TritiumDiffusivityLi2O` provides literature-based tritium diffusivity correlations for Li2O and
creates both a regular and an AD Real-value material property from the same object.

The class computes the diffusivity $D$ of tritium in Li$_2$O in m$^2$/s.
The literature fits are implemented as published and stored in the implementation directly in m$^2$/s.
The [!param](/Materials/TritiumDiffusivityLi2O/model) parameter is required because the available
Li$_2$O correlations correspond to different irradiation states and microstructures.
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Suggested change
`TritiumDiffusivityLi2O` provides literature-based tritium diffusivity correlations for Li2O and
creates both a regular and an AD Real-value material property from the same object.
The class computes the diffusivity $D$ of tritium in Li$_2$O in m$^2$/s.
The literature fits are implemented as published and stored in the implementation directly in m$^2$/s.
The [!param](/Materials/TritiumDiffusivityLi2O/model) parameter is required because the available
Li$_2$O correlations correspond to different irradiation states and microstructures.
`TritiumDiffusivityLi2O` computes the diffusivity $D$ of tritium in Li$_2$O. This
diffusivity is presented as both a regular Real- and AD-Real-valued material property
for use in a variety of simulation configurations. The property fits are implemented as
published in the literature and stored in the implementation directly in units of m$^2$/s.
To select the model of diffusivity to use, the [!param](/Materials/TritiumDiffusivityLi2O/model)
parameter **must** be provided, as the available Li$_2$O correlations correspond to
different irradiation states and microstructures.

Adjusting this somewhat since the syntax description says much of the original first line.


## Implemented Models

The implemented diffusivity models are summarized in [li2o_diffusivity_models_table] and
plotted in [li2o_diffusivity_models_figure].

!table id=li2o_diffusivity_models_table caption=Implemented Li$_2$O tritium diffusivity models. All Arrhenius expressions use the ideal gas constant value from [PhysicalConstants](source/utils/TMAP8PhysicalConstants.md).
| Enum | Expression used in TMAP8 | Property units | Validity range (K) | Reference | Notes |
| :- | :- | :- | :- | :- | :- |
| `Ohira1989` | $D = 1.2 \times 10^{-11}\exp(-45.1\times10^3/RT)$ | m$^2$/s | 600-711 | [!cite](Ohira1989Li2O) | Tritium in unirradiated single-crystal Li$_2$O |
| `Tanifuji1987` | $D = 1.16 \times 10^{-5}\exp(-101\times10^3/RT)$ | m$^2$/s | 573-950 | [!cite](Tanifuji1987Li2O) | Tritium release from neutron-irradiated Li$_2$O single-crystal particles |
| `Kurasawa1991` | $D = 2.0 \times 10^{-7}\exp(-81.7\times10^3/RT)$ | m$^2$/s | 723.15-1093.15 | [!cite](Kurasawa1991Li2O) | In-situ tritium release interpretation for single-crystal Li$_2$O |
| `Terai1988Grain` | $D_g = 1.27 \times 10^{-9}\exp(-54.9\times10^3/RT)$ | m$^2$/s | 633.15-873.15 | [!cite](Terai1988TTTExLi2O) | Grain diffusivity from TTTEx polycrystalline Li$_2$O analysis under $\Phi = 10^{8} n/cm$^2$/s irradiation |
| `Terai1988GrainBoundary` | $D_{int} = 1.61 \times 10^{-2}\exp(-95.1\times10^3/RT)$ | m$^2$/s | 633.15-873.15 | [!cite](Terai1988TTTExLi2O) | Grain-boundary diffusivity from TTTEx polycrystalline Li$_2$O analysis under $\Phi = 10^{8} n/cm$^2$/s irradiation |

Note that the models are not interchangeable descriptions of the same specimen.
They reflect different combinations of material microstructures and irradiation damage.

The [!param](/Materials/TritiumDiffusivityLi2O/validity_action) parameter controls how TMAP8
responds when a model is evaluated outside its documented temperature range.
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Could you elaborate a bit more for the interested user about what you mean by "how TMAP8 responds"?


!media plot_li2o_review_models.py
image_name=li2o_diffusivity_models.png
style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto
id=li2o_diffusivity_models_figure
caption=Comparison of the implemented Li$_2$O tritium diffusivity correlations from [li2o_diffusivity_models_table].

!syntax parameters /Materials/TritiumDiffusivityLi2O

!syntax inputs /Materials/TritiumDiffusivityLi2O

!syntax children /Materials/TritiumDiffusivityLi2O

!bibtex bibliography
61 changes: 61 additions & 0 deletions doc/content/source/materials/TritiumSolubilityLi2O.md
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# TritiumSolubilityLi2O

!syntax description /Materials/TritiumSolubilityLi2O

## Overview

`TritiumSolubilityLi2O` provides reduced-species hydrogen isotope solubility models for Li2O and creates
both a regular and an AD Real-valued material property from the same Material object.

The current implementation targets reduced gas-species hydrogen isotope dissolution behavior represented
with a Sieverts-law type coefficient,
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Suggested change
`TritiumSolubilityLi2O` provides reduced-species hydrogen isotope solubility models for Li2O and creates
both a regular and an AD Real-valued material property from the same Material object.
The current implementation targets reduced gas-species hydrogen isotope dissolution behavior represented
with a Sieverts-law type coefficient,
`TritiumSolubilityLi2O` provides reduced-species hydrogen isotope solubility $K_s$ for
Li$_2$O, derived from multiple available sources in the literature. For convenience and
use in a variety of simulation configurations, this class creates both a Real- and AD-Real-valued
material property from the same Material object. The current implementation targets reduced
gas-species hydrogen isotope dissolution behavior represented with a Sieverts-law type
coefficient,

Similarly, re-orienting this line since the syntax description says the same thing as the first line.


!equation
C = K_s P^{1/2},

where $K_s$ is provided by the selected literature model.

## Modeling Scope

The Li2O literature does not currently support treating all reported chemistry as one scalar solubility model.

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Reminder for consistency for Li$_2$O on this page as well.


Two regimes need to stay distinct:

1. Reduced-species hydrogen isotope dissolution and transport.
This is the regime targeted by this implementation of `TritiumSolubilityLi2O`.

2. Oxidized LiOH/LiOT solution chemistry.
This regime matters for inventory and release at higher hydrogen isotope content, but it is not implemented here.

## Implemented Models

The implemented solubility model is summarized in [li2o_solubility_models_table] and plotted in
[li2o_solubility_models_figure].

!table id=li2o_solubility_models_table caption=Implemented Li$_2$O reduced-species hydrogen isotope solubility model. The implemented model uses the ideal gas constant provided by [PhysicalConstants](source/utils/TMAP8PhysicalConstants.md).
| Enum | Expression used in TMAP8 | Property units | Validity range (K) | Reference | Notes |
| :- | :- | :- | :- | :- | :- |
| `Ohira1989Tritium` | $K_{s,T} = \exp(1290/T + 1.14)$ | atm$^{1/2}$ | 583-963 K | [!cite](Ohira1989Li2O) | Reduced-species tritium dissolution in single-crystal Li2O |
| `Ohira1989Hydrogen` | $K_{s,T} = \exp(1271/T + 2.33)$ | atm$^{1/2}$ | 476-963 K | [!cite](Ohira1989Li2O) | Reduced-species hydrogen dissolution in single-crystal Li2O |
!alert warning title=Inconsistency in temperature range for `Ohira1989Hydrogen` in [!cite](Ohira1989Li2O).

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!alert warning title=Inconsistency in temperature range for `Ohira1989Hydrogen` in [!cite](Ohira1989Li2O).
!alert warning title=Inconsistency in temperature range for `Ohira1989Hydrogen` in [!cite](Ohira1989Li2O).

In [!cite](Ohira1989Li2O), the test above Eq. (3) states that the upper temperature of the range of validity of the hydrogen solubility is 596 K, but Fig. (3) of the same paper shows values up to around 963 K (as for tritium). In this implementation, we therefore use the value from the figure (i.e., 963 K) and assume that the upper limit in the text is a typo.

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Suggested change
In [!cite](Ohira1989Li2O), the test above Eq. (3) states that the upper temperature of the range of validity of the hydrogen solubility is 596 K, but Fig. (3) of the same paper shows values up to around 963 K (as for tritium). In this implementation, we therefore use the value from the figure (i.e., 963 K) and assume that the upper limit in the text is a typo.
In [!cite](Ohira1989Li2O), the text above Eq. (3) states that the upper temperature of the range of validity of the hydrogen solubility is 596 K, but Fig. (3) of the same paper shows values up to approximately 963 K (as for tritium). In this implementation, we therefore use the value from the figure (i.e., 963 K) and assume that the upper limit in the text is a typo.

!media plot_li2o_review_models.py

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!media plot_li2o_review_models.py
!media plot_li2o_review_models.py

image_name=li2o_solubility_models.png
style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto
id=li2o_solubility_models_figure
caption=Comparison of the implemented Li$_2$O hydrogen isotope solubility correlations from [li2o_solubility_models_table].

The broader Li$_2$O solubility literature also includes H/D reduced-species measurements
from [!cite](Katsuta1983Li2O) and oxidized LiOH-in-Li$_2$O solution chemistry from
[!cite](Tetenbaum1985LiOHInLi2O), but those models are not implemented here yet.

The [!param](/Materials/TritiumSolubilityLi2O/validity_action) parameter controls how TMAP8
responds when a model is evaluated outside its documented temperature range.
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Again, please elaborate a little more.


!syntax parameters /Materials/TritiumSolubilityLi2O

!syntax inputs /Materials/TritiumSolubilityLi2O

!syntax children /Materials/TritiumSolubilityLi2O

!bibtex bibliography
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