First-principles prediction of the physical properties of ThM2Al20 (M= Ti, V, Cr) intermetallics

First principles calculations were used to explore the structural stability, elastic properties, ductile or brittle behavior, anisotropy, dynamical stability and thermodynamic properties of pure Al and ThM2Al20 intermetallics. The calculated formation enthalpy and phonon frequencies confirm that ThM2Al20 intermetallics are satisfied with the structural stability. The elastic constants Cijs, elastic moduli (B, G, E) and hardness (Hv) indicate these intermetallics possess the higher hardness and better resistance against the deformation than pure Al. The values of Poisson's ratio and B/G demonstrate that ThM2Al20 intermetallics are all brittle materials. The anisotropic constants and anisotropy of Young's modulus indicate that ThM2Al20 intermetallics exhibit anisotropic properties. Importantly, the calculated thermal quantities demonstrate that ThM2Al20 intermetallics possess the better thermal physics properties than pure Al at high temperature.