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Use DFTK.jl to generate Hf+O2 and HfB2+O2 data. #14

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emmanuellujan opened this issue Sep 19, 2022 · 0 comments

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emmanuellujan commented Sep 19, 2022

Generate CESMIX data using DFTK.jl and integrate with AL workflows. Leverage the expertise of other team members to generate data for:

Hf + O2, surface oxidation + bulk diffusion,
HfB2+ O2, chemisorption + physisorption

Integrate this on new AL workflows. See here.

emmanuellujan mentioned this issue

Validate the physical variables of the MD #13

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emmanuellujan added the enhancement label

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