【摘要】 采用基于密度泛函理论的第一性原理,计算了Pt-Ir-M(M=Mo,Y,Zr)合金中可能存在的各种合金相,讨论其合金相的稳定性。结果表明,在同等添加量下,Mo元素的相结构最为稳定。Pt-Ir-Mo系合金中,反应最容易发生的且生成的合金相也最为稳定的是IrMo3,Pt-Ir-Y系和Pt-Ir-Zr系合金中,则分别是Ir2Y和Ir3Zr合金相最为稳定。更多还原

【Abstract】 According to the first-principle based on density functional theory,the stabilities of the intermetallic compounds of Pt-Ir-M(M=Mo,Y,Zr) alloy systems were calculated.The results show that phase structure of Mo is the most stable one,Adding the same percentage content,Mo element is the most stable phase structure.It is indicated that among all the intermetallic compounds formed in Pt-Ir-Mo,the structure of IrMo3 is the most stable.At the same time,the structure of Ir2 Y is the most stable among all the intermetallic compounds formed in Pt-Ir-Y,and the structure of Ir3 Zr is the most stable among all the intermetallic compounds formed in Pt-Ir-Zr.更多还原