Au-Pd-M（M=Mo，Y，Zr）合金相结构稳定性的模拟计算研究

摘要

According to the first-principle based on density functional theory, the stability of the alloy phases of Au-Pd-M (M=Mo, Y, Zr) alloy systems was calculated. The results show that addition of 1% Mo to Au-Pd solid solution produces the most stable phase structure. YPd3 is the most stable structure among all the intermetallic compounds formed in Au-Pd-Y, whereas among all the intermetallic compounds formed in Au-Pd-Zr, PdZr2 is the most stable structure, followed by AuZr3.%采用基于密度泛函理论的第一性原理赝势平面波方法，计算了Au-Pd-M(M=Mo, Y, Zr)合金中可能存在的各种合金相的结合能与生成焓，讨论了合金相的稳定性。结果表明，Au-Pd-M固溶体中，添加质量比为1%的Mo元素形成的固溶体，其结合能与生成焓是Au-Pd-M(M=Mo, Y, Zr)系固溶体中最低的。Au-Pd-Y系合金中最为稳定的中间相是YPd3。Au-Pd-Zr系合金中，形成PdZr2的反应最容易发生，生成的合金相惁是最为稳定的，其次是AuZr3。