The Energy of Generation and Migration of Point Defects in the Ordered CuPt and CuPt3 Alloys

Abstract

Using molecular dynamics simulations, the energies of formation and migration of vacancies and interstitial atoms in the ordered CuPt and CuPt 3 alloys are estimated. The energy-favorable configurations of the interstitial atoms are determined. In CuPt, high diffusion anisotropy is revealed during migration of an interstitial atom: in the ordered CuPt alloys it generally migrates along (111) planes containing Cu atoms.