Abstract:In this paper, the impacts of external pressure on structural stability, elasticity, thermodynamics and relevant electronic structures of L12-type Ni3X (X=Al, Ti, V, Nb) phases were investigated using the first-principles methods. The lattice parameters(a,b,c) and volume(V) of the Ni3X phases decrease with increasing pressure. however, the elastic constants(Cij ), bulk modulus(B), shear modulus(G), and Young's modulus (E) increase. The calculated elastic constants indicate that the mechanical stability and duc… Show more
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