Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; e(bcp); cohesive energy; E(coh); 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 e(bcp) has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between e(bcp) and equilibrium properties (V; E(coh); and B) are established. It is easy to estimate the equilibrium properties (E(coh); 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.