The European Physical Journal B

, 85:317

Bond order potential for gold

Authors

    • Department of PhysicsUniversity of Helsinki
    • Department of Materials Science and EngineeringUniversity of Tennessee
  • N. Juslin
    • Department of Nuclear EngineeringUniversity of Tennessee
  • K. Nordlund
    • Department of PhysicsUniversity of Helsinki
Regular Article

DOI: 10.1140/epjb/e2012-30429-y

Cite this article as:
Backman, M., Juslin, N. & Nordlund, K. Eur. Phys. J. B (2012) 85: 317. doi:10.1140/epjb/e2012-30429-y

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.

Keywords

Computational Methods

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012