Multiple jumps and vacancy diffusion in a face-centered cubic metal

摘要

The diffusion of monovacancies in gold has been studied by computersimulation. Multiple jumps have been found to play a central role in the atomicdynamics at high temperature, and have been shown to be responsible for anupward 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 migrationmechanisms.