Systematic study of the elastic properties of Mn3AC antiperovskite with A = Zn, Al, Ga, In, Tl, Ge and Sn

First principle calculations were made to investigate the elastic properties of Mn3AC antiperovskites, A = Zn, Al, Ga, In, Tl, Ge and Sn. The estimated equilibrium lattice parameters are in agreement with the experimental ones. From the single crystal elastic constants we have calculated the polycrystalline elastic moduli: the bulk modulus B, shear modulus G, tetragonal shear modulus G′, Young’s modulus Y, Cauchy’s pressure CP, Poisson’s ratio v, elastic anisotropy factor and Pugh’s criterion G/B. Using Debye’s approximation we have deduced the elastic wave velocities and Debye’s temperature.

► Single crystal elastic constants C11, C12 and C44 were calculated. ► Elastic moduli for polycrystalline aggregate were obtained. ► Increasing the atomic number of A element reduces B, G′, Y and v. ► Mn3AlC has a high melting point and light weight.