First-principles investigations on Pb–Ba intermetallic compounds

To better clarify and understand the ground-state physical properties of Pb–Ba intermetallic compounds, phase stabilities, elastic properties and electronic structures of Pb–Ba intermetallic compounds have been investigated by using first-principles calculations within local density approximation. The formation enthalpies of these compounds indicate that they are thermodynamically stable. The bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio v were evaluated. The brittle and ductile properties were discussed by using B/G and Poisson’s ratio. The hardness was also estimated by using a semi-empirical equation. The mechanical anisotropy was characterized by calculating several different anisotropic indexes and the 3D figures of directional dependences of reciprocals of elastic moduli. Finally, the electronic structures were also discussed.