Molecular dynamics calculations of displacement threshold energies and replacement collision sequences in copper using a many-body potential

Abstract

The many-body potential of Ackland et al. is currently being used to investigate the production of displacement damage cascades in irradiated copper, using the molecular dynamics computer program MOLDY. The effect of adopting this potential on both the static and the dynamic properties of irradiation-induced defects is evaluated here. It is shown that this potential provides a good representation of the well known properties of point defects. However, for dynamic events involving the close approach of atoms, a short-range ion core repulsive term needs to be incorporated. The modified core term has been optimized to give an excellent fit to the measured threshold displacement energies without significantly affecting the fit to other physical properties.