【摘要】 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、Pt₃Zr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Pt₃Zr>Pt11Zr9>PtZr;态密度图可以得到稳定性顺序Pt₃Zr>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>Pt₃Zr>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Pt₃Zr>PtZr>Pt11Zr9.由G/B看出PtZr、Pt₃Zr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>Pt₃Zr.更多还原

【Abstract】 With the adoption of the first-principles method,the structural stability,electronic structure,and elastic properties of Pt Zr,Pt₃ Zr and Pt11Zr9 intermetallic compounds are investigated. CASTEP in Material Studio is employed for the calculation. It can be seen from the results of binding energy and the formation enthalpy as well as the graph of state density that the phase stability is in the order of Pt₃ Zr > Pt11Zr9> Pt Zr. From the bond length and the number of the population,the order of phase stability is Pt11Zr9> Pt₃ Zr > Pt Zr,and Pt-Pt bond emerges with the increase of Pt content. Based on the calculated elastic constants,shear modulus G,the bulk modulus B,Young’s modulus E and Poisson ratio ν of three intermetallics in the Pt-Zr system are obtained. It can be concluded from the results of elastic moduli that the order of B,G and E is Pt₃ Zr > Pt Zr > Pt11Zr9. According to values of Poisson ratio ν and G/B,all of the intermetallic compounds in the Pt-Zr system are ductile,the order being Pt11Zr9> Pt Zr > Pt₃ Zr.更多还原