First-principles Study of Elastic and Surfaces Properties of Ω (Al2Cu) Phase

Elastic and surface properties of Omega phase have been studied by using the first-principles calculations based on density functional theory. The elastic properties results show that Omega structures are more inclined to resist shear deformation than volume deformation, and the precipitation of Omega phase enhances the strength of the alloy, but reduces the ductility of the alloy. The surface relaxation, surface energy, and the corresponding electronic structure are calculated and analyzed to reveal surface properties of Omega phase. The calculated results are in accordance with the experiment results and calculated results of others, which provide theoretical reference for further practical applications of the alloys.