Modeling generalized stacking faults in Au using the tight-binding potential combined with a simulated annealing method |
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| Authors: | Jun Cai Jian-Sheng Wang |
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| Affiliation: | (1) Institute of High Performance Computing, Science Park Road, The Capricorn, Science Park II, Singapore 117528, aaand The Singapore-MIT Alliance, E4-04-10, 4 Engineering Drive 3, Singapore 117576, Singapore, SG;(2) Department of Computational Science, National University of Singapore, 3 Science Drive 2, Singapore 117543, aaand the Singapore-MIT Alliance, E4-04-10, 4 Engineering Drive 3, Singapore 117576, Singapore, SG |
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| 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. Received 13 December 2001 Published online 9 July 2002 |
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| Keywords: | PACS. 61.72.Nn Stacking faults and other planar or extended defects – 71.15.Nc Total energy and cohesive energy calculations |
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