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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; 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.

SUBMITTER: Dai J

PROVIDER: S-EPMC6766288 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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Correlations of Equilibrium Properties and Electronic Structure of Pure Metals.

Dai Jianhong J He Dongye D Song Yan Y

Materials (Basel, Switzerland) 20190911 18

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 ...[more]

PMID: 31514286

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