MOLECULAR-DYNAMICS SIMULATIONS OF THE BEHAVIOR OF SMALL INTERSTITIAL CLUSTERS IN COPPER

Molecular dynamics (MD) simulations are carried out to study the behav ior of small interstitial clusters in copper using a semi-empirical ma ny-body potential of the embedded atom method (EAM). In this paper, a set of values of formation, binding and migration energy calculated fo r single, di-, tri-, tetra-, penta-and hexa-interstitial are reported. Their stable configurations and migration mechanisms are also present ed. The results show that the small interstitial clusters have a signi ficantly low migration energy and move in the form of one-dimensional crowdion migration, which indicates that they have a high mobility rel ative to the single interstitial. The results are also compared with a vailable experimental investigations and previous interstitial calcula tions using pair potentials.