Atomistic simulation of the vacancy diffusion in (0 0 1) surface of MoTa alloy

The formation and diffusion of a single Mo or Ta vacancy in the (0 0 1) surface of the B₂-type MoTa alloy have been investigated by using modified analytical embedded-atom method (MAEAM). The results show that the effect of the surface on the vacancy is only down to the sixth layer. It is easier for the vacancy to form in the first layer. Comparing the migration energy of the vacancy migrating in the intra-layer, to the upper layer and to the nether layer via 2NN jump, we find that the vacancy in the first or second layer is preferred to migrate in intra-layer, and that in the third or fourth layer is favorable to migrate to the upper layer. Although 1NN jump will result in an anti-site so that a disorder in the order alloy, it may also occur due to the much lower migration energy especially for the vacancy in the second and third layer to migrate to the first and second layer, respectively.