The configurations of point defects and their migration mechanisms in L10-type CuAu ordered alloy were investigated with the modified analytical embedded atom method. The results showed that the antisite defects CuAu (especially) and AuCu were easier to form than Cu and Au monovacancies owing to their lower formation energies. For the divacancies, the Cu–Au divacancy was 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 was the most favorable due to its lowest migration energy and the one next-nearest-neighbor jump (1NNNJ) migration was the most difficult mechanism but could 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 were one nearest-neighbor jump (1NNJ), B[001]6NNCJ, and S[001]6NNCJ successively; however, for an Au monovacancy, the favorable migration mechanisms were S[001]6NNCJ (or B[001]6NNCJ) and then 1NNJ.

Atomistic Simulation of Point Defects in L10-type CuAu Ordered Alloy. Z.L.Lin, Y.Zhang, J.M.Zhang, K.W.Xu: Physica Status Solidi B, 2011, 248[4], 897-903