Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

Abstract

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

Keywords

• first principles calculations
• metals
• electronic parameters
• elastic properties