Monte Carlo simulation of B2-L21 ordering transitions in Au-Cu-Al alloy systems

The B2-L21 ordering transitions in Au-Cu-Al shape-memory alloys are studied by the Monte Carlo exchange simulations, where a set of the first, the second and the third nearest-neighbor mixing potentials for Cu-Al in the Au-Cu-Al alloys are calculated from first principals using the Connolly-Williams methods. To ensure the phase stability of the β-Au-Cu-Al, the investigation includes the range of compositions Au2Cu1−x Al1+x (−0.15 ⩽ x ⩽ 0.15). The B2-L21 transition temperatures are predicted, and are in agreement with the experimental results. The atomic ordering around vacancy of the L21 structure is further discussed.