Monte Carlo simulation of B2-L21 ordering transitions in Au-Cu-Al alloy systems |
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| Authors: | Hong Ding Bin Xu Chang Ni Jing-yang Wang Xue-jun Jin |
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| Affiliation: | (1) Department of Materials Science and Engineering, Robert R. McCormick School of Engineering and Applied Science, Northwestern University, 2220 Campus Drive, Evanston, IL 60208-3108, USA;(2) Engineering and Applied Science Division, California Institute of Technology, Pasadena, CA 91125, USA;(3) Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, CA 95616, USA; |
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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. |
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