Theoretical prediction of new structure, mechanical properties, anisotropy in elasticity and thermodynamic properties of Mo3Ge material

Abstract

The first-principles calculations were used to explore the structural stability, elastic properties, anisotropy in elasticity and thermodynamics properties of Mo3Ge with six different structures. The formation enthalpy, phonon dispersion curves, elastic constants confirm that Mo3Ge with six structures exhibits the thermodynamic stability, dynamical stability and mechanical stability at ground state. The mechanical parameters indicate that Cr3Si-type, Cu3Au-type and F3Bi-type Mo3Ge possess the better mechanical strength than other structures. B/G values confirm that Cu3Au-type Mo3Ge exhibits the brittle behavior and Mo3Ge with other structures exhibit the ductile behavior. The anisotropic constants, 3D surface constructions and 2D projections on different planes confirm that Mo3Ge with six structures exhibits the different anisotropy in elasticity. The electronic structures explain the mechanism of the structural stability and mechanical properties. The thermodynamic parameters confirm that Mo3Ge with six structures possess the thermal stability with the elevated temperature.