First-principles study of the electronic structure and mechanical properties of CaMg 2 Laves phase

Abstract

The electronic structure and mechanical properties of CaMg 2 Laves phase have been studied with first principles calculations based on density functional theory. The obtained lattice constants were in good agreement with the experimental values. The energy of formation and cohesive energy were calculated, and used to study the stability of CaMg 2 Laves phase. The electronic density of states (DOS) and charge density distribution were also given. The five elastic constants of CaMg 2 Laves phase were calculated. Then the bulk modulus B, shear modulus G, Young's modulus E, Possion's ratio γ and anisotropy value A were derived. The ductility and plasticity of the alloy were discussed based on the obtained mechanical parameters. In the end, the density of states (DOS) for various strains were calculated and analyzed.