Simulation of point defects and threshold displacements in pure Cu and a dilute Cu-Au alloy.

Abstract

The influence of solute atoms on point-defect properties and defect generation by radiation damage in alloys is known to be important, and hence it is desirable to understand their effect on the basic mechanisms involved. Most computer modeling of these phenomena has only considered pure metals, but as part of a project to investigate displacement cascades in alloys, we have simulated dilute solutions of gold (Au) in copper (Cu), treating this as a «model» for a heavy, oversized solute alloy system. In the present paper, modified many-body interatomic potentials for the Cu-Au system are described that are suitable for modeling high-energy atomic collisions. The properties of point defects in pure copper and the dilute alloy, including solute-defect binding energies, are presented