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为了研究Pt-Zr体系的结构稳定性、电子结构和弹性性质,以PtZr、Pt_3Zr和Pt11Zr9为研究对象,采用MaterialStudio软件中的CASTEP模块进行计算.从结合能和生成焓的计算结果可以看出,晶体结构稳定性顺序Pt_3Zr>Pt11Zr9>PtZr;态密度图可以得到稳定性顺序Pt_3Zr>Pt11Zr9>PtZr;由键长和布居数可知,随着Pt含量的增加合金中开始出现Pt-Pt键,由键长可以得出材料的稳定性顺序为Pt11Zr9>Pt_3Zr>PtZr.从体弹性模量、剪切模量、弹性模量和泊松比等可以看出金属间化合物的强度由大到小的顺序是Pt_3Zr>PtZr>Pt11Zr9.由G/B看出PtZr、Pt_3Zr和Pt11Zr9三者都为延性,泊松比ν,C11-C12和杨氏模量E可以看出金属间化合物的塑性由大到小的顺序是Pt11Zr9>PtZr>Pt_3Zr.
In order to study the structural stability, electronic structure and elastic properties of Pt-Zr system, PtZr, Pt_3Zr and Pt11Zr9 were taken as the research objects, and the CASTEP module in MaterialStudio software was used to calculate.From the calculation results of the binding energy and enthalpy of formation, The order of the stability of the crystal structure Pt_3Zr> Pt11Zr9> PtZr; the order of the stability can be obtained by the state density diagram Pt_3Zr> Pt11Zr9> PtZr. It can be seen from the bond length and population number that the Pt-Pt bond starts to appear in the alloy as the Pt content increases. The results show that the order of the stability of the material is Pt11Zr9> Pt_3Zr> PtZr. It can be seen from the bulk modulus, shear modulus, elastic modulus and Poisson’s ratio that the order of the intermetallics intensity is Pt_3Zr > PtZr> Pt11Zr9. It can be seen from G / B that PtZr, Pt_3Zr and Pt11Zr9 are all ductile. Poisson’s ratio ν, C11-C12 and Young’s modulus E show that the plasticity of the intermetallic compounds is in descending order Is Pt11Zr9> PtZr> Pt_3Zr.