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Calculation of the surface energy of hcp-metals with the empirical electron theory

Authors
Journal
Applied Surface Science
0169-4332
Publisher
Elsevier
Publication Date
Volume
255
Issue
23
Identifiers
DOI: 10.1016/j.apsusc.2009.07.034
Keywords
  • Surface Energy
  • Empirical Electron Theory
  • Valence Electron Structure
  • Dangling Bond
  • Hcp-Metals

Abstract

Abstract A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants ( c/ a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

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