Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation

Abstract

In this study, ab initio molecular dynamics, implemented via density functional theory, is used to simulate self-interstitial diffusion in pure Ni and in the Ni-18at.% Cr model alloy. Interstitial tracer diffusivities are measured from simulation results for pure Ni and for both Ni and Cr in the Ni–18Cr alloy. An Arrhenius function fit to these tracer diffusivities is then used in a rate theory model for radiation induced segregation, along with the experimentally measured vacancy diffusivities. It is predicted that interstitial diffusion has a tendency to cause Cr enrichment near grain boundaries, partially counterbalancing the tendency for vacancy diffusion to cause Cr depletion. This results in more mild Cr depletion than would result if only the vacancy diffusion were accounted for, in better agreement with experiment. This physical description of RIS in Ni–Cr alloys, which invokes the effects of both vacancy and interstitial diffusion, is distinct from the conventional description which accounts only for the effect of vacancy diffusion.