论文部分内容阅读
利用第一性原理对Pd3-xRhxV合金的2种结构(L12和D022)的相对稳定性、电子特性以及弹性性能等方面进行研究。计算结果表明:随着铑含量的增加,L12和D022型结构的合金晶胞体积均减小,晶胞有一定程度的压缩。与Pd3V相比,加入铑元素,有利于Pd3-xRhxV合金的2种结构的稳定,并且合金结构趋于从D022型转化为更加稳定的L12型。对合金电子结构(态密度)的计算和分析说明,随着铑的加入,在费米能级以下铑和钒的杂化作用越来越明显,进一步影响L12和D022结构的稳定性。还对Pd3-xRhxV合金的L12和D022结构的弹性常数,如体积模量(B)、剪切模量(G)、弹性模量(E)和泊松比(ν)等随着铑加入的变化规律进行计算和讨论。
The first principle was used to study the relative stability, electronic properties and elastic properties of two structures of Pd3-xRhxV alloy (L12 and D022). The calculated results show that with the increase of rhodium content, the unit cell volume of L12 and D022 structure decreases and the unit cell has a certain degree of compression. The addition of rhodium to Pd3V favors the stabilization of the two structures of the Pd3-xRhxV alloy, and the alloy structure tends to convert from the type D022 to the more stable type L12. Calculation and analysis of the electronic structure (density of states) of the alloy show that with the addition of rhodium, the hybridization of rhodium and vanadium becomes more and more obvious at the Fermi level, further affecting the stability of the L12 and D022 structures. Elastic constants such as bulk modulus (B), shear modulus (G), modulus of elasticity (E), and Poisson’s ratio (ν), etc. of the L12 and D022 structures of Pd3- The rules are calculated and discussed.