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, Young's modulus, Poisson's 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.

► AlNi3 is easier to form single-atom vacancy point defect than AlCu3. ► Cubic structures with point defects show high mechanical stability. ► Cubic structures with point defects exhibit a small crystal size.