The [001] antiphase boundaries at the order-disorder transition of cu 3au

Abstract

Atomistic simulations of the two possible [001] antiphase boundaries in Cu 3Au are performed for temperatures below the order-disorder transition temperature. The method applied is the constant temperature, pressure and chemical potential difference Monte Carlo method. We used an N-body potential based on the tight-binding method in the second-moment approximation. One of the two possible antiphase boundaries is called conservative and the other non-conservative. For temperatures 20% below the transition temperature we observe that the ordering near the non-conservative boundary is less than in the bulk material. On the contrary, the ordering near the conservative boundary cannot be distinguished from the rest of the material. Therefore the simulations indicate that only the non-conservative boundary wets, in accordance with recent experimental results.