3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
Kinetic Monte Carlo prediction of the morphology of pentaerythritol tetranitrate
Jacob Jeffries, Himanshu Singh, Romain Perriot +3
In this work, we develop an atomistic, graph-based kinetic Monte Carlo (KMC) simulation routine to predict crystal morphology. Within this routine, we encode the state of the super…
cond-mat.mtrl-sci2025
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…