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

TL;DR

This study uses computer simulation to analyze vacancy diffusion in gold, revealing that multiple jumps significantly influence atomic dynamics at high temperatures and affect the diffusion coefficient's temperature dependence.

Contribution

It demonstrates the importance of multiple jumps in vacancy diffusion and identifies specific saddle points supporting this migration mechanism.

Findings

Multiple jumps dominate high-temperature vacancy diffusion.

Saddle points confirm multiple jumps as distinct migration paths.

Upward curvature in Arrhenius plot linked to multiple jumps.

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.