Atomistic simulation of point defects in L12-type Au3Cu ordered alloy

The properties of L12-type Au3Cu ordered alloy and the structure of vacancies and anti-site defects are investigated by molecular dynamics (MD) simulations. The modified analytical embedded-atom method (MAEAM) is used to describe the energies and interatomic interactions. Energy minimization predicts that the anti-site defect is easier to form than a mono-vacancy. For the di-vacancy, both Au–Au and Au–Cu di-vacancies are stable configurations. For migration of mono-vacancy, one nearest-neighbor jump of an Au vacancy and six nearest-neighbors cyclic jumps of a Cu vacancy are favorable.