First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys  

Pd_(3-x)Rh_xV合金的结构和弹性性能的第一性原理计算(英文)

作　　者：王桃芬[1,2] 陈平[1] 邓永和[1] 唐璧玉[1] 

机构地区：[1]湘潭大学物理系低维材料及其应用技术教育部重点实验室,湘潭411105 [2]湖南科技大学物理系,湘潭411201

出　　处：《Transactions of Nonferrous Metals Society of China》2011年第2期388-394,共7页中国有色金属学报（英文版）

基　　金：Project (50861002) supported by the National Natural Science Foundation of China;Project (0991051) supported by the Natural Science Foundation of Guangxi Province, China;Project (08JJ6001) supported by the Natural Science Foundation of Hunan Province, China;Project (KF0803) supported by Key Laboratory of Materials Design and Preparation Technology of Hunan Province, China;Project (X071117) supported by the Scientific Research Foundation of Guangxi University, China

摘　　要：The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.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。

关 键 词：Pd3-xRhxV alloys first-principle calculations electronic structure elastic properties 

分 类 号：TG131[一般工业技术—材料科学与工程]