189 citations · 290 across the 6 of their papers we have counts for
6 papers
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…
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…
Atomistic modeling of metal-nonmetal interphase boundary diffusion
Ian Chesser, Raj Koju, Akshay Vellore +1
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ce…
Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys
R. K. Koju, Y. Mishin
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or pre…
Relationship between grain boundary segregation and grain boundary diffusion in Cu-Ag alloys
R. K. Koju, Y. Mishin
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is k…
Direct atomistic modeling of solute drag by moving grain boundaries
R. K. Koju, Y. Mishin
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion…