Atomistic simulation of the point defects in B2-type MoTa alloy

The formation and migration mechanisms of three different point defects (mono-vacancy, anti-site defect and interstitial atom) in B₂-type MoTa alloy have been investigated by combining molecular dynamics (MD) simulation with modified analytic embedded-atom method (MAEAM). From minimization of the formation energy, we find that the anti-site defects Mo_Ta and Ta_Mo are easier to form than Mo and Ta mono-vacancies, while Mo and Ta interstitial atoms are difficult to form in the alloy. In six migration mechanisms of Mo and Ta mono-vacancies, one nearest-neighbor jump (1NNJ) is the most favorable due to its lowest activation and migration energies, but it will cause a disorder in the alloy. One next-nearest-neighbor jump (1NNNJ) and one third-nearest-neighbor jump (1TNNJ) can maintain the ordered property of the alloy but require higher activation and migration energies, so the 1NNNJ and 1TNNJ should be replaced by straight 1 0 0] six nearest-neighbor cyclic jumps (S1 0 0]6NNCJ) or bent 1 0 0] six nearest-neighbor cyclic jumps (B1 0 0]6NNCJ) and 1 1 0] six nearest-neighbor cyclic jumps (1 1 0]6NNCJ), respectively. Although the migrations of Mo and Ta interstitial atoms need much lower energy than Mo and Ta mono-vacancies, they are not main migration mechanisms due to difficult to form in the alloy.