Abstract:­­­­­­The structural stability, electronic and elastic properties of Pd_3−xRh_xV 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 Pd_3−xRh_xV alloys with L1₂ and D0₂₂ structures decreases, and the structure of Pd_3−xRh_xV 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: Pd_3-xRh_xV alloys; first-principle calculations; electronic structure; elastic properties