Calculation of the surface energy of fcc-metals with the empirical electron surface model

✍ Scribed by Baoqin Fu; Wei Liu; Zhilin Li

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 717 KB
• Volume: 256
• Category: Article
• ISSN: 0169-4332
• DOI: 10.1016/j.apsusc.2010.04.108

✦ Synopsis

The empirical electron surface model (EESM) based on the empirical electron theory and the dangling bond analysis method has been used to establish a database of surface energy for low-index surfaces of fcc-metals such as Al, Mn, Co, Ni, Cu, Pd, Ag, Pt, Au, and Pb. A brief introduction of EESM will be presented in this paper. The calculated results are in agreement with experimental and other theoretical values. Comparison of the experimental results and calculation values shows that the average relative error is less than 10% and these values show a strong anisotropy. As we predicted, the surface energy of the close-packed plane (1 1 1) is the lowest one of all index surfaces. For low-index planes, the order of the surface energies is (1 1 1) < (1 0 0) < (1 1 0) < (2 1 0) . It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces.