Multiple defects in copper and silver

Abstract

Calculations were carried out for the properties of multiple vacancies and interstitials in Cu and Ag using the molecular dynamics technique in conjunction with interatomic potentials derived from first principles. The most stable configurations and energies of formation and binding of defect clusters as well as the mechanisms and energies of migration for divacancies and di-interstitials are reported. The theoretical results are compared with the available experimental observations and with previous defect calculations based on short-range empirical potentials.