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Simple N-body potentials for the noble metals and nickel

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)735-756
Number of pages22
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume56
Issue number6
DOIs
Publication statusPublished - Dec 1987

Abstract

Using the approach of Finnis and Sinclair, N-body potentials for copper, silver, gold and nickel have been constructed. The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. For the noble metals, the pair-potentials were fitted at short range to pressure-volume relationships calculated by Christensen and Heine so that interactions at separations smaller than that of the first-nearest neighbours can be treated in this scheme. Using these potentials, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found.

ID: 11335978