Atomistic simulation of point defects in L10‐type CuAu ordered alloy

Abstract

AbstractThe configurations of point defects and their migration mechanisms in L10‐type CuAu ordered alloy have been investigated with the modified analytical embedded atom method. The results show that the antisite defects CuAu (especially) and AuCu are easier to form than Cu and Au monovacancies owing to their lower formation energies. For the divacancies, the Cu–Au divacancy is the most stable configuration among the three types of configurations (Cu–Cu, Au–Au, and Cu–Au divacancies). In five migration mechanisms of either a Cu or an Au monovacancy, the antistructural bridge migration is the most favorable due to its lowest migration energy and the one next‐nearest‐neighbor jump (1NNNJ) migration is the most difficult mechanism but can be achieved by six nearest‐neighbor cyclic jump (S[001]6NNCJ) or bent [001] six nearest‐neighbor cyclic jump (B[001]6NNCJ). For a Cu monovacancy, the favorable migration mechanisms are one nearest‐neighbor jump (1NNJ), B[001]6NNCJ, and S[001]6NNCJ successively; however, for an Au monovacancy, the favorable migration mechanisms are S[001]6NNCJ (or B[001]6NNCJ) and then 1NNJ.