First-principles study of stability, electronic properties and anisotropic elasticity of Al3M (M=Ti, Ta, V, Nb, Hf) intermetallic compounds

Abstract

In this study, based on density functional theory, the formation enthalpy, density of states, elastic properties and elastic anisotropy of Al3M (M = Ti, Ta, V, Nb, Hf) compounds were calculated. The calculation results of enthalpy formation indicate that Al3M (M = Ti, Ta, V, Nb, Hf) compounds are formed. State density analysis of Al3M (M = Ti, Ta, V, Nb, Hf) compounds at the Fermi level is non-zero, showing metal properties. The density of states show that Al3Ta has the highest structural stability. The calculation results of mechanical properties show that Al3Ta has greater resistance to bulk deformation and shear deformation. By calculating the anisotropic indexes, the sequence of anisotropy in elastic modulus is Al3Hf > Al3Ti > Al3V > Al3Nb > Al3Ta.