Eur. Phys. J. B 28, 45-48 (2002)
https://doi.org/10.1140/epjb/e2002-00197-6

Modeling generalized stacking faults in Au using the tight-binding potential combined with a simulated annealing method

¹ Institute of High Performance Computing, Science Park Road, The Capricorn, Science Park II, Singapore 117528, and The Singapore-MIT Alliance, E4-04-10, 4 Engineering Drive 3, Singapore 117576, Singapore
² Department of Computational Science, National University of Singapore, 3 Science Drive 2, Singapore 117543, and the Singapore-MIT Alliance, E4-04-10, 4 Engineering Drive 3, Singapore 117576, Singapore

Corresponding author: ^a caij@ihpc.nus.edu.sg

Received: 13 December 2001
Published online: 9 July 2002

Abstract

The tight-binding potential combined with a simulated annealing method is used to study the generalized stacking fault (GSF) structure and corresponding energy of gold. The potential is chosen to fit band structures and total energies from a set of first-principle calculations [Phys. Rev. B 54, 4519 (1996)]. It is found that the relaxed stacking fault energy (SFE) and unstable SFE are equal to 46 and 102 mJ/m², respectively, and are in good agreement with first principles calculations and experiment. In addition, the structure properties of the relaxed GSF of metal Au are also presented.