Eur. Phys. J. B (2012) 85: 317
https://doi.org/10.1140/epjb/e2012-30429-y

Regular Article

Bond order potential for gold

¹ Department of Physics, University of Helsinki, P.O. Box 43, 00014 Helsinki, Finland
² Department of Materials Science and Engineering, University of Tennessee, Knoxville, 37996 Tennessee, USA
³ Department of Nuclear Engineering, University of Tennessee, Knoxville, 37996 Tennessee, USA

^a e-mail: marie.backman@helsinki.fi

Received: 29 May 2012
Received in final form: 7 August 2012
Published online: 17 September 2012

Abstract

We develop an analytic bond order potential for modelling of gold. The bond order formalism includes bond angularity and offers an alternative approach to the embedded atom type potentials frequently used to describe metallic bonding. The advantage of the developed potential is that it can be extended to describe interactions with covalent materials. Experimental and ab initio data of gold properties is used to fit the potential and a good description of bulk and defect properties is achieved. We use the potential to simulate melting of nanoclusters and find that the experimentally observed size dependent melting behaviour is reproduced qualitatively.