Elastic properties and electronic structures of MgCe intermetallic compounds from first‐principles calculations

Abstract

Abstract First‐principles calculations have been carried out to investigate the elastic properties and electronic structures of the main binary MgCe phases MgCe, Mg 2 Ce, and Mg 3 Ce. The optimized equilibrium lattice constants are in agreement with the available experimental values, and the structural stability of MgCe, Mg 2 Ce, and Mg 3 Ce is studied from the calculated heat of formation and cohesive energy. The elastic constants C ij of these phases are calculated; then the bulk modulus, shear modulus, Young's modulus, Cauchy pressure, and the ratio of bulk to shear modulus B / G are further investigated. The obtained results indicate that Mg 2 Ce has the best ductility and plasticity, while Mg 3 Ce is the hardest and the most brittle among the three MgCe phases. The density of states (DOSs) and charge density distribution of the MgCe phases are also calculated to reveal the underlying mechanism for the structural stability and elastic properties of these MgCe phases.