Modeling generalized stacking faults in Au using the tight-binding potential combined with a simulated annealing method
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 firstname.lastname@example.org
Published online: 9 July 2002
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.
PACS: 61.72.Nn – Stacking faults and other planar or extended defects / 71.15.Nc – Total energy and cohesive energy calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2002