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中文摘要：
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,生成的合金相也是最为稳定的,其次是AuZr3。
英文摘要：
According to the first-principle based on density functional theory, the stability of the alloy phases ofAu-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.
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