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Comparison of embedded atom method potentials for small aluminium cluster simulations

Budi, A., Henry, D.J., Gale, J.D and Yarovsky, I. (2009) Comparison of embedded atom method potentials for small aluminium cluster simulations. Journal of Physics: Condensed Matter, 21 (14). p. 144206.

Link to Published Version: http://dx.doi.org/10.1088/0953-8984/21/14/144206
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Abstract

In this paper, we present a comparison of the performance of a series of embedded atom method potentials for the evaluation of bulk and small aluminium cluster geometries and relative energies, against benchmark density functional theory calculations. In general, the non-pairwise potential-B (NP-B), which was parametrized against Al cluster data, performs the best.

Publication Type: Journal Article
Publisher: IOP Publishing Ltd.
Copyright: © 2009 IOP Publishing Ltd.
URI: http://researchrepository.murdoch.edu.au/id/eprint/4992
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