First-principles calculation of structural and
elastic properties of Pd3−xRhxV alloys
elastic properties of Pd3−xRhxV alloys
(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)
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