Abstract
The structural stability, electronic and elastic properties of Pd 3- x Rh x V alloys with L1 2 and D0 22 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- x Rh x V alloys with L1 2 and D0 22 structures decreases, and the structure of Pd 3- x Rh x V alloys tends to transform from D0 22 to L1 2. 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.
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