Monte Carlo simulation of B2-L21 ordering transitions in Au-Cu-Al alloy systems
Monte Carlo simulation of B2-L21 ordering transitions in Au-Cu-Al alloy systems
复制标题
Au-Cu-Al 合金体系中 B2-L21 有序转变的蒙特卡罗模拟
DOI：
10.1007/s12204-011-1115-6
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发表时间：
2011
影响因子：
--
通讯作者：
X. Jin
中科院分区：
文献类型：
--
作者：
H. Ding;Bin Xu;Chang Ni;Jingyang Wang;X. Jin
采用Monte Carlo交换模拟方法研究了Au-Cu-Al形状记忆合金中B2-L21有序转变，从第一性原理出发，采用Connolly-Williams方法计算了Au-Cu-Al合金中Cu-Al的第一、第二和第三近邻混合势。为了确保β-Au-Cu-Al的相稳定性，研究包括Au 2Cu 1-xAl 1 +x（-0.15 x 0.15）的成分范围。预测了B2-L21的转变温度，并与实验结果进行了比较。进一步讨论了L21结构空位周围的原子有序性。
The B2-L21ordering 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 theβ-Au-Cu-Al, the investigation includes the range of compositions Au2Cu1−xAl1+x(−0.15 ⩽x⩽ 0.15). The B2-L21transition temperatures are predicted, and are in agreement with the experimental results. The atomic ordering around vacancy of the L21structure is further discussed.