2 papers
cond-mat.mtrl-sci2026
Interatomic potentials for platinum
R. K. Koju, Y. Li, Y. Mishin
We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference…
cond-mat.mtrl-sci2024
First-principles prediction of point defect energies and concentrations in the tantalum and hafnium carbides
I. Khatri, R. K. Koju, Y. Mishin
First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a fu…