Elastic anisotropies, electronic structures and tensile properties of anti-perovskite M3AlC (M=Ti, Co, Fe, Mn) phases: A first-principles calculation

Anti-perovskite material is a new functional material with excellent hydrogen storage and energy storage, which has great potential for reverse expansion. In this paper, the structural stability, mechanical properties, thermodynamic properties, electronic structure and tensile properties of M3AlC compounds were studied by using the first-principle calculation based on density functional theory. The results showed that the elastic modulus, sound velocity and minimum thermal conductivity of M3AlC are anisotropic, and the density of States and charge difference density showed that M3AlC compounds contain not only strong covalent bonds, but also metal bonds and ionic bonds. Mulliken population analyzed the overall bonding strength. Finally, the tensile strength of M3AlC compounds was also discussed. Which provide a theoretical framework for the further study of anti-perovskite material M3AlC compounds.