Hyperdynamics Simulation of the Diffusion of a Vacancy in a Crystal

Abstract

The diffusion of a vacancy in a deformed aluminum crystal is simulated by the methods of hyperdynamics and classical molecular dynamics. The method used to construct the bias potential for the hyperdynamic method was previously developed for the example of two-dimensional systems using pair potentials. The results indicate the possibility of applying the considered bias potential for the simulation of realistic three-dimensional systems through the use of many-body potentials. The dependences of acceleration of the simulation by the hyperdynamics method in comparison with molecular dynamics on temperature and the bias value of the potential are studied.