5 papers
Diffusion in a -dimensional rough potential
Jacob Jeffries, Emilio Mendoza Reyes, Fadi Abdeljawad +2
The prediction of diffusion in solids is necessary to understand the microstructure evolution in materials out of equilibrium. Although one can reasonably predict diffusive transpo…
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…
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…
A generalized and adaptable tensor-contraction-based cluster expansion formalism for multicomponent solids
Jacob Jeffries, Bochuan Sun, Enrique Martinez
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-co…
Thermal gradient effect on hydrogen transport in tungsten
Sanad Alturk, Jacob Jeffries, Muhammed Kose +1
One key challenge for efficiency and safety in fusion devices is the retention of tritium (T) in plasma-facing components. Tritium retention generates radioactive concerns and decr…