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Embedded atom method potentials employing a faithful density representation

P Mitev1, G A Evangelakis1 and Efthimios Kaxiras2,3

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We present an approach for deriving embedded atom method energy functionals which employs a faithful representation of the valence electron that reproduces ab initio electronic structure calculations. This approach offers the possibility of improved accuracy and versatility over existing methods. Moreover, the approach has a distinct advantage for coupling to more accurate methods in the context of multiscale schemes. The embedding function is based on first breaking down the electronic density to individual atomic contributions and then designing an interatomic function which captures the interaction between the atomic contributions towards formation of the interatomic bonds. We use Al as a prototypical metallic solid to illustrate the application of the method and we employ density functional theory (DFT) to calculate the electronic charge densities and energies for determining the values of fitting parameters. We validate the approach by reproducing adequately experimental data for the cohesive energy, bulk modulus, elastic constants and dynamical properties at finite temperatures, obtained by molecular dynamics simulations.


PACS

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

62.20.D- Elasticity

71.20.Gj Other metals and alloys

61.50.Lt Crystal binding; cohesive energy

61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling

Subjects

Condensed matter: electrical, magnetic and optical

Condensed matter: structural, mechanical & thermal

Dates

Issue 4 (June 2006)

Received 28 September 2005, in final form 29 March 2006

Published 15 May 2006


A Corrigendum for this article has been published in 2007 Modelling Simul. Mater. Sci. Eng. 15 691


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