Theoretical investigation on electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys

Electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys are investigated using the first-principles calculations. Equilibrium structural parameters and mechanical parameters such as bulk modulus, shear modulus, Youngʹs modulus, Poissonʹs ratio and anisotropy are calculated and agreed well with experimental values. Effects of point defects on the electronic structures and mechanical properties of such cubic phases are further analyzed and discussed in view of the charge density and the density of states.