Add Li2O properties by simopier · Pull Request #444 · idaholab/tmap8

simopier · 2026-08-05T14:49:36Z

Refs idaholab#419 AI-assisted: true AI-model: GPT-5.4 AI-version: gpt-5.4 Co-Authored-By: GPT-5.4 <codex@openai.com>

moosebuild · 2026-08-05T14:51:34Z

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curl -s https://mooseframework.inl.gov/tmap8/docs/PRs/444/clang_format/style.patch | git apply -v

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git clang-format 1cb89d53c5ae822e277ffd3620c3bdd44d4eeb6f

Refs idaholab#419 AI-assisted: true AI-model: GPT-5.4 AI-version: gpt-5.4 Co-Authored-By: GPT-5.4 <codex@openai.com>

moosebuild · 2026-08-05T15:37:59Z

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No change

moosebuild · 2026-08-05T15:39:10Z

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	1cb89d	#444 b8f7f3
	Total	Total	+/-	New
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Refs idaholab#419 AI-assisted: true AI-model: GPT-5.4 AI-version: gpt-5.4 Co-Authored-By: GPT-5.4 <codex@openai.com>

simopier · 2026-08-07T22:26:27Z

@GiudGiud @cticenhour this is ready for review.

The only thing is the ad tests that I somehow can't figure out right now, so suggestions are welcome.

This is providing the base structure for these types of classes and will be expanded later on.

moosebuild · 2026-08-07T23:37:38Z

Job Precheck, step Python: black format on 337cb08 wanted to post the following:

Python black formatting

Your code requires style changes.

A patch was generated and copied here.

You can directly apply the patch by running the following at the top level of your repository:

curl -s https://mooseframework.inl.gov/tmap8/docs/PRs/444/black/black.patch | git apply -v

Alternatively, you can run the following at the top level of your repository:

black --config pyproject.toml --workers 1 .

GiudGiud

will verify all 6 expressions later

code looks good

GiudGiud · 2026-08-10T16:50:18Z

+| Enum | Expression used in TMAP8 | Property units | Validity range (K) | Reference | Notes |
+| :- | :- | :- | :- | :- | :- |
+| `Ohira1989Tritium` | $K_{s,T} = \exp(1290/T + 1.14)$ | atm$^{1/2}$ | 573.15-1000 K | [!cite](Ohira1989Li2O) | Reduced-species tritium dissolution in single-crystal Li2O |
+| `Ohira1989Hydrogen` | $K_{s,T} = \exp(1271/T + 2.33)$ | atm$^{1/2}$ | 473.15-1000 K | [!cite](Ohira1989Li2O) | Reduced-species hydrogen dissolution in single-crystal Li2O |


what's the motivation behind having a hydrogen-specific correlation in this T-specific object?

Not a very strong reason, but here were my thoughts: I found it easier to maintain, and I was also wondering if it was worth creating a brand new object for the different isotopes. I like having them all in one object/doc/figure to be able to compare and identify the isotopic effect.
Maybe we move it away into its own object later on when things are more mature (more models) and we want to differentiate things better?

works for me

GiudGiud · 2026-08-10T16:53:42Z

+      issued_warning = true;
+    }
+    return;
+  }


not for now but a solutionInvalid option would be best

Co-authored-by: Guillaume Giudicelli <guillaume.giudicelli@gmail.com>

GiudGiud · 2026-08-15T02:51:31Z

+{
+  using std::exp;
+
+  if (model == "Ohira1989")


this is a string comparison at every Qp. It's not ideal performance-wise. It'd be best to compare integers (e.g. the position in the enum)

even better would be to set A and Ea once in the material on initialSetup and no longer do any switches

We can keep performance items for later though

Good point, I created an issue to optimize this once everything is in (it'll be easier to check for accuracy once we have the tests merged and we can see nothing is affected: #455

Also, I Iike setting A and Ea during initial setup a lot, but I dislike using integers instead of the enums since this makes the code less readable and therefore more error-prone. So that's what i suggested in the issue.

What about enclosing comments? That is:

if (model == 1) // Ohira1989

Co-authored-by: Guillaume Giudicelli <guillaume.giudicelli@gmail.com> Co-authored-by: Pierre-Clement Simon <pierreclement.simon@gmail.com>

simopier · 2026-08-18T00:11:09Z

Really great catch for the temperature ranges @GiudGiud! The paper actually shows some inconsistency in the temperature range. I now use the text from above Eq. (3) for the range, EXCEPT for the upper temperature for hydrogen since it is much smaller than what their Fig. (3) shows. I added an alert in the documentation too.

I also made these corrections in the documentation and the python script.

GiudGiud · 2026-08-19T18:59:37Z

good on my side though I cannot resolve comments with that level of repo access fyi
tests need fixing

cticenhour · 2026-08-28T15:41:41Z

@@ -0,0 +1,236 @@
+#!/usr/bin/env python3


Please give some set of comments as to what this script is doing / intended for.

cticenhour · 2026-08-28T15:45:27Z

@@ -0,0 +1,18 @@
+# Li2O Transport Materials


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

cticenhour · 2026-08-28T15:45:40Z

+
+## Current Scope
+
+- `TritiumDiffusivityLi2O` covers the shortlisted source-backed tritium diffusivity models for Li2O.


Suggested change

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

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

cticenhour · 2026-08-28T15:47:28Z

+The current set includes:
+
+- [TritiumDiffusivityLi2O.md]
+- [TritiumSolubilityLi2O.md]
+
+## Current Scope


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

cticenhour · 2026-08-28T15:48:03Z

+## 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.


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.

cticenhour · 2026-08-28T16:33:21Z

+    input = li2o_single_point_property_base.i
+    cli_args = 'Materials/li2o_property/model=Kurasawa1991 Materials/li2o_property/validity_action=error AuxKernels/set_temperature/value=1100'
+    expect_err = "In li2o_property: model 'Kurasawa1991' is being used outside its documented validity range because temperature 1100"
+    requirement = 'The system shall return a specific error message when the Kurasawa1991 Li2O tritium diffusivity model is used above its documented temperature range.'


Suggested change

requirement = 'The system shall return a specific error message when the Kurasawa1991 Li2O tritium diffusivity model is used above its documented temperature range.'

requirement = 'The system shall return a specific error message when the Kurasawa1991 Li$_2$O tritium diffusivity model is used above its documented temperature range.'

cticenhour · 2026-08-28T16:33:29Z

+    input = li2o_single_point_property_base.i
+    cli_args = 'Materials/li2o_property/model=Terai1988Grain Materials/li2o_property/validity_action=error AuxKernels/set_temperature/value=600'
+    expect_err = "In li2o_property: model 'Terai1988Grain' is being used outside its documented validity range because temperature 600"
+    requirement = 'The system shall return a specific error message when the Terai1988Grain Li2O tritium diffusivity model is used below its documented temperature range.'


Suggested change

requirement = 'The system shall return a specific error message when the Terai1988Grain Li2O tritium diffusivity model is used below its documented temperature range.'

requirement = 'The system shall return a specific error message when the Terai1988Grain Li$_2$O tritium diffusivity model is used below its documented temperature range.'

cticenhour · 2026-08-28T16:33:41Z

+    input = li2o_single_point_property_base.i
+    cli_args = 'Materials/li2o_property/model=Terai1988Grain Materials/li2o_property/validity_action=error AuxKernels/set_temperature/value=900'
+    expect_err = "In li2o_property: model 'Terai1988Grain' is being used outside its documented validity range because temperature 900"
+    requirement = 'The system shall return a specific error message when the Terai1988Grain Li2O tritium diffusivity model is used above its documented temperature range.'


Suggested change

requirement = 'The system shall return a specific error message when the Terai1988Grain Li2O tritium diffusivity model is used above its documented temperature range.'

requirement = 'The system shall return a specific error message when the Terai1988Grain Li$_2$O tritium diffusivity model is used above its documented temperature range.'

cticenhour · 2026-08-28T16:33:49Z

+    input = li2o_single_point_property_base.i
+    cli_args = 'Materials/li2o_property/model=Terai1988GrainBoundary Materials/li2o_property/validity_action=error AuxKernels/set_temperature/value=600'
+    expect_err = "In li2o_property: model 'Terai1988GrainBoundary' is being used outside its documented validity range because temperature 600"
+    requirement = 'The system shall return a specific error message when the Terai1988GrainBoundary Li2O tritium diffusivity model is used below its documented temperature range.'


Suggested change

requirement = 'The system shall return a specific error message when the Terai1988GrainBoundary Li2O tritium diffusivity model is used below its documented temperature range.'

requirement = 'The system shall return a specific error message when the Terai1988GrainBoundary Li$_2$O tritium diffusivity model is used below its documented temperature range.'

cticenhour · 2026-08-28T16:33:58Z

+    input = li2o_single_point_property_base.i
+    cli_args = 'Materials/li2o_property/model=Terai1988GrainBoundary Materials/li2o_property/validity_action=error AuxKernels/set_temperature/value=900'
+    expect_err = "In li2o_property: model 'Terai1988GrainBoundary' is being used outside its documented validity range because temperature 900"
+    requirement = 'The system shall return a specific error message when the Terai1988GrainBoundary Li2O tritium diffusivity model is used above its documented temperature range.'


Suggested change

requirement = 'The system shall return a specific error message when the Terai1988GrainBoundary Li2O tritium diffusivity model is used above its documented temperature range.'

requirement = 'The system shall return a specific error message when the Terai1988GrainBoundary Li$_2$O tritium diffusivity model is used above its documented temperature range.'

simopier added 2 commits August 5, 2026 08:47

Add Li2O properties in TMAP8.

c22d22b

Refs idaholab#419 AI-assisted: true AI-model: GPT-5.4 AI-version: gpt-5.4 Co-Authored-By: GPT-5.4 <codex@openai.com>

clean up helper and references

7a051d7

simopier self-assigned this Aug 5, 2026

simopier added the PR: AI assisted Pull requests that utilized AI in their development label Aug 5, 2026

simopier changed the title ~~Tmap8 li2 o properties~~ Add Li2O properties Aug 5, 2026

simopier added 2 commits August 5, 2026 08:59

Clang format

0e2d1da

add missing .h files

b8f7f3a

Refs idaholab#419 AI-assisted: true AI-model: GPT-5.4 AI-version: gpt-5.4 Co-Authored-By: GPT-5.4 <codex@openai.com>

simopier added 6 commits August 5, 2026 11:49

Add tests and python script

0c9d658

Refs idaholab#419 AI-assisted: true AI-model: GPT-5.4 AI-version: gpt-5.4 Co-Authored-By: GPT-5.4 <codex@openai.com>

format python script

449d3a7

Review and clean up diffusivity models

b164888

Update and add models to Solubility class

55b07c3

Clean solubility model implementation and doc

a9db293

Update tests

337cb08

simopier requested review from GiudGiud and cticenhour August 7, 2026 22:26

Python format

9775a72

GiudGiud reviewed Aug 10, 2026

View reviewed changes

Apply suggestions from code review

817587a

Co-authored-by: Guillaume Giudicelli <guillaume.giudicelli@gmail.com>

GiudGiud reviewed Aug 15, 2026

View reviewed changes

simopier commented Aug 17, 2026

View reviewed changes

Comment thread include/materials/Li2OPropertyHelper.h Outdated

simopier commented Aug 17, 2026

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Comment thread doc/content/source/materials/TritiumSolubilityLi2O.md Outdated

simopier commented Aug 17, 2026

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Comment thread doc/content/source/materials/TritiumSolubilityLi2O.md Outdated

simopier commented Aug 18, 2026

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Comment thread doc/content/source/materials/TritiumSolubilityLi2O.md Outdated

simopier commented Aug 18, 2026

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Comment thread doc/content/source/materials/figures/plot_li2o_review_models.py Outdated

simopier commented Aug 18, 2026

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Comment thread doc/content/source/materials/figures/plot_li2o_review_models.py Outdated

Apply suggestions from code review

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Co-authored-by: Guillaume Giudicelli <guillaume.giudicelli@gmail.com> Co-authored-by: Pierre-Clement Simon <pierreclement.simon@gmail.com>

simopier mentioned this pull request Aug 18, 2026

Improve performance of material property classes #455

Open

cticenhour requested changes Aug 28, 2026

View reviewed changes


		## Current Scope

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

	requirement = 'The system shall return a specific error message when the Kurasawa1991 Li2O tritium diffusivity model is used above its documented temperature range.'
	requirement = 'The system shall return a specific error message when the Kurasawa1991 Li$_2$O tritium diffusivity model is used above its documented temperature range.'

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simopier commented Aug 18, 2026

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moosebuild commented Aug 5, 2026 •

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