Multiple Jumps and Vacancy Diffusion in a Face-Centered-Cubic Metal

Abstract

The diffusion of monovacancies in gold has been studied by computer simulation. Multiple jumps have been found to play a central role in the atomic dynamics at high temperature, and have been shown to be responsible for an upward curvature in the Arrhenius plot of the diffusion coefficient. Appropriate saddle points on the potential energy surface have been found, supporting the interpretation of vacancy multiple jumps as distinct migration mechanisms.