[WIP] Deuterium retention in neutron-irradiated single-crystal tungsten #325

cticenhour · 2025-11-07T21:09:42Z

Masa's Paper: https://www.sciencedirect.com/science/article/pii/S0920379618303880

simopier

Thank you @cticenhour! I'm excited for this case to be added!

I left comments and suggestions even though this is still tagged as [WIP] because I was too curious to ignore it. It looks like the main thing missing is the documentation, correct?

simopier · 2025-12-19T05:05:38Z

test/tests/val-2g/comparison_val-2g.py

+# 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)


I would like to see, outside of this PR, the figures both with and without this mask to see why it's needed.

Sent you a message just now on Teams - interested in hearing what you think! Left some context on "why" there as well.

simopier · 2025-12-19T05:08:27Z

test/tests/val-2g/comparison_val-2g.py

+# 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')


Why is this commented out? Maybe it's just because this is still in WIP stage, but calculating the RMSPE between TMAP8's predictions and the experimental data is a good thing to add.

This was commented out because it added complexity while I was working through adjusting the rest of the plot. It is planned to be re-added before this is merged.

simopier · 2025-12-19T05:09:14Z

test/tests/val-2g/experimental_data.csv

Could you add units in the column names?

Added in adad02e.

simopier · 2025-12-19T05:10:36Z

test/tests/val-2g/tmap4_data.csv

Could you add units in the column names?

Added in adad02e.

test/tests/val-2g/val-2g_temperature.py

simopier · 2025-12-19T05:15:31Z

test/tests/val-2g/val-2g.i

+[]
+
+[Postprocessors]
+  [flux_surface_left]


Specify units as a comment.

simopier · 2025-12-19T05:16:10Z

test/tests/val-2g/val-2g.i

@@ -0,0 +1,321 @@
+# General parameters


Please add a comment at the top of the input files to detail what validation case it reproduce.

Added in 58ea5cd.

test/tests/val-2g/val-2g.i

simopier · 2025-12-19T05:21:55Z

test/tests/val-2g/val-2g.i

+[BCs]
+  [left]
+    type = ADDirichletBC
+    variable = concentration
+    boundary = left
+    value = 0
+  []
+  [right]
+    type = ADDirichletBC
+    variable = concentration
+    boundary = right
+    value = 0
+  []
+[]


This is a reasonable assumption, but I want to highlight that this assumption was shown to significantly affect the results compared to accounting for finite recombination kinetics at surfaces in val-2f (https://mooseframework.inl.gov/TMAP8/verification_and_validation/val-2f.html). I'm not saying the same thing should be done here, but maybe it could be mentionned in the documentation of this validation case with a link to val-2f.

simopier · 2025-12-19T05:26:29Z

test/tests/val-2g/val-2g_temperature.py

I understand plotting the temperature history this way, but I think there is also value in plotting the tmeperature history based on the temperature from the csv outputs of the TMAP8 simulations. The advantage of doing so is that it will be updated along with the TMAP8 input files (if it changes or is adapted for a different history), and would clearly highlight any potential issues with the implementation of the temperature history in the input file. It also prevents from having the temperature history implemented in two different places (this scipt and the input file). Let me know what you think.

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.

…timestepper, and lower trap_per_free parameter

…ture ploting script

…t with paper

…concentration, and other parameter adjustments for clarity

…ts with the source publication

…settings in input file, that did not impact results.

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.

…) parameters

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

…ectly 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.

cticenhour changed the title ~~Deuterium retention in neutron-irradiated single-crystal tungsten (Val-2g)~~ [WIP] Deuterium retention in neutron-irradiated single-crystal tungsten (Val-2g) Nov 7, 2025

cticenhour marked this pull request as draft November 7, 2025 21:09

cticenhour force-pushed the isfnt-val-2g branch from 4b39d0e to c937c4f Compare November 10, 2025 19:21

cticenhour changed the title ~~[WIP] Deuterium retention in neutron-irradiated single-crystal tungsten (Val-2g)~~ [WIP] Deuterium retention in neutron-irradiated single-crystal tungsten Nov 11, 2025

cticenhour force-pushed the isfnt-val-2g branch from 135be67 to 4c88923 Compare November 24, 2025 20:28

simopier requested changes Dec 19, 2025

View reviewed changes

simopier added the V&V Relevant to V&V label Dec 19, 2025

cticenhour added 16 commits January 22, 2026 11:09

Add temperature series plotting script for ISFNT case

da3d544

Add initial val-2g input file

00286fa

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.

Refine simple mesh, turn on timestep limiting guidelines in adaptive …

7da6824

…timestepper, and lower trap_per_free parameter

Add source aux for troubleshooting

690deae

Allow easier adjustment of font sizes for labels and axes for tempera…

c1f16a8

…ture ploting script

Add lower bounds for concentration and trapped_1 variables

059fb45

Add reflection coefficient impact to source term to be more consisten…

84a851c

…t with paper

Parameter adjustments to be more consistent with paper usage of trap …

d471f2a

…concentration, and other parameter adjustments for clarity

Switch to CartesianMeshGenerator to refine in source region a bit better

9d340b4

Adjust trap_per_free and refine in implantation region to get to 8148 s

96f6a4c

Adjust tolerances to get case running and add initial plotting script

497a224

Make adjustments to better match simulation and presentation of resul…

4bb98fd

…ts with the source publication

Adjustments to clean up commented out items or otherwise unnecessary …

4ce7215

…settings in input file, that did not impact results.

Add TMAP4 run data to plot comparison script

9d19efd

Improve readability of plot by adjusting grid and alpha (transparency…

79d875a

…) parameters

cticenhour force-pushed the isfnt-val-2g branch from 176cba9 to 79d875a Compare January 22, 2026 18:09

cticenhour and others added 4 commits January 22, 2026 11:14

Apply suggestions from code review

af28955

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

Add units to experimental and TMAP4 data for val-2g

adad02e

Add header information to val-2g input file

58ea5cd

Adjust temperature plotting script to include temperature profile dir…

a9d8db5

…ectly 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.

cticenhour force-pushed the isfnt-val-2g branch from ffd05b1 to a9d8db5 Compare January 23, 2026 10:02

[WIP] Deuterium retention in neutron-irradiated single-crystal tungsten #325

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[WIP] Deuterium retention in neutron-irradiated single-crystal tungsten #325

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cticenhour commented Nov 7, 2025

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cticenhour Jan 22, 2026 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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cticenhour Jan 22, 2026 •

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