文献类型：期刊文章

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》

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

年　　份：2011

卷　　号：21

期　　号：2

起止页码：388-394

语　　种：中文

收录情况：AJ、CAS、CSA、CSA-PROQEUST、CSCD、CSCD2011_2012、EBSCO、EI、IC、INSPEC、JST、SCI(收录号：WOS:000288451200025)、SCI-EXPANDED(收录号：WOS:000288451200025)、SCIE、SCOPUS、WOS、ZGKJHX、普通刊

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.

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

分 类 号：TG131[材料类]