Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Surface Energy Calculation of Face Centered Cubic Lattice Metals
Yasuhisa URANOFumio NOGUCHIHiroshi MIURA
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1996 Volume 3 Issue 2 Pages 91-96

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Abstract

Recently, the total energies of metals have been calculated by the embedded atom method (EAM) which deals with interatomic binding energies based on many body interactions. Since the development of the personal computer makes it possible to execute the EAM calculation in a short time, the surface energy on various planes of f. c.c. metals (Al, Cu, Ag, Au, Ni, Pd and Pt) was calculated by the EAM. It was found by the calculation that the relative surface energies among these f. c. c. metals were different for each crystal plane, though the calculation based on two body interactions could not reveal such differences. The surface energies on the (111) plane of gold and platinum were relatively lower than the values calculated for other metals. According to the prediction derived from this result, the 2 x 1 missing row reconstructions on the (110) surface of gold and platinum were displayed by the calculation of the most stable surface structure. This software package was developed using the Borland C++ compiler and can be executed on the MS-Windows system.

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