Catalog Home Page

Comparison of embedded atom method potentials for small aluminium cluster simulations

Budi, A., Henry, D.J.ORCID: 0000-0002-9629-4423, 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.

[img]
Preview
PDF - Authors' Version
Download (497kB)
Link to Published Version: http://dx.doi.org/10.1088/0953-8984/21/14/144206
*Subscription may be required

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.

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

Downloads

Downloads per month over past year