Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报(英文版)

Transactions of Nonferrous Metals Society of China

Vol. 21    No. 2    February 2011

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First-principles calculation of structural and
 elastic properties of Pd3−xRhxV alloys
WANG Tao-fen1, 2, CHEN Ping1, DENG Yong-he1, TANG Bi-yu1

1. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education,
Department of Physics, Xiangtan University, Xiangtan 411105, China;
2. Department of Physics, Hunan University of Science and Technology, Xiangtan 411201, China

Abstract:­­­­­­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.

 

Key words: Pd3-xRhxV alloys; first-principle calculations; electronic structure; elastic properties

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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