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|Title:||Modeling generalized stacking faults in Au using the tight-binding potential combined with a simulated annealing method||Authors:||Cai, J.
|Keywords:||61.72.Nn stacking faults and other planar or extended defects
71.15.Nc Total energy and cohesive energy calculations
|Issue Date:||1-Jul-2002||Citation:||Cai, J., Wang, J.-S. (2002-07-01). Modeling generalized stacking faults in Au using the tight-binding potential combined with a simulated annealing method. European Physical Journal B 28 (1) : 45-48. ScholarBank@NUS Repository. https://doi.org/10.1140/epjb/e2002-00197-6||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.||Source Title:||European Physical Journal B||URI:||http://scholarbank.nus.edu.sg/handle/10635/104816||ISSN:||14346028||DOI:||10.1140/epjb/e2002-00197-6|
|Appears in Collections:||Staff Publications|
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