J Shanghai Jiaotong Univ Sci

J Shanghai Jiaotong Univ Sci ›› 2011, Vol. 16 ›› Issue (2): 186-189.doi: 10.1007/s12204-011-1115-6

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

Ding H.; Xu B.; Ni C.; Wang J.-Y.; Jin X.-J.   

  1. Department of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200240, China; Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
  • Published:2025-06-27

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Abstract: 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. © 2011 Shanghai Jiaotong University and Springer-Verlag Berlin Heidelberg.

Key words: Au-Cu-Al alloys; B2-L21 transitons; Monte Carlo simulation; vacancy