Molecular Dynamics Simulations of the Behavior of Small Interstitial Clusters in Copper

Abstract

Molecular dynamics (MD) simulations are carried out to study the behavior of small interstitial clusters in copper using a semi-empirical many-body potential of the embedded atom method (EAM). In this paper, a set of values of formation, binding and migration energy calculated for single, di-, tri-, tetra-, penta- and hexa-interstitial are reported. Their stable configurations and migration mechanisms are also presented. The results show that the small interstitial clusters have a significantly low migration energy and move in the form of one-dimensional crowdion migration, which indicates that they have a high mobility relative to the single interstitial. The results are also compared with available experimental investigations and previous interstitial calculations using pair potentials.