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cond-mat.mtrl-sci2026
First-principles transition-state tensorial cluster expansion of vacancy diffusion in Ta-W beyond the kinetically-resolved activation approximation
Jacob Jeffries, Brianna Sebastian-Olazabal, Enrique Martinez
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Migration barriers computed u…
cond-mat.mtrl-sci2026
A general statistical framework for vacancy and self-interstitial properties in concentrated multicomponent solids
Jacob Jeffries, Hyunsoo Lee, Anter El-Azab +1
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materia…