Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
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cond-mat.mtrl-sci 2years
2026 2verdicts
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Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.
citing papers explorer
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Spatial statistics for screening molecular structures
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
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Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.