Towards a universal embedded atom method interatomic potential for pure metals

Viktor E. Zalizniak ; Oleg A. Zolotov

Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 8 (2015) no. 2, pp. 230-249.

Résumé

A new interatomic potential for metals based on the embedded atom method is proposed in this paper. Some approximation of electron density distribution is suggested from the basic principles of quantum mechanics. The functional form of the electron density distribution includes two adjustable parameters. The form of this distribution defines the pair potential and, in part, the form of embedding energy function. The parameters are determined empirically by fitting to the equilibrium lattice constant, cohesion energy, vacancy formation energy, low index surface energy and elastic constants. Potential parameters for 27 metals (10 fcc metals, 9 bcc metals and 8 hcp metals) are presented. Potential is expressed by simple functions and can be used in molecular dynamics simulations of large atomic systems. PACS: 34.20.Cf, 61.50.Ah

Détail

Keywords: interatomic potential, embedded atom method.

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