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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。
The binding energies and enthalpies of formation of alloying phases that may exist in Au-Pd-M (M = Mo, Y, Zr) alloys were calculated using the first-principles pseudopotential plane wave method based on density functional theory Alloy phase stability. The results show that the binding energy and enthalpy of formation are the lowest among the Au-Pd-M (M = Mo, Y, Zr) solid solutions in the Au-Pd-M solid solution with addition of 1% . The most stable intermediate phase in Au-Pd-Y alloys is YPd3. In the Au-Pd-Zr alloy, the reaction of forming PdZr2 is most likely to occur, and the resulting alloy phase is also the most stable, followed by AuZr3.