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

Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/1721.1/4005

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DC Field	Value	Language
dc.creator	Cai, Jun	-
dc.creator	Wang, Jian-Sheng	-
dc.date	2003-12-23T02:39:37Z	-
dc.date	2003-12-23T02:39:37Z	-
dc.date	2002-01	-
dc.date.accessioned	2013-10-09T02:33:40Z	-
dc.date.available	2013-10-09T02:33:40Z	-
dc.date.issued	2013-10-09	-
dc.identifier	http://hdl.handle.net/1721.1/4005	-
dc.identifier.uri	http://koha.mediu.edu.my:8181/xmlui/handle/1721	-
dc.description	Tight-binding potential combined with a simulated annealing method is used to study the generalized stacking fault structure and energy of gold. The potential is chosen to fit band structures and total energies from a set of first-principles calculations (Phys. Rev. B54, 4519 (1996)). It is found that the relaxed stacking fault energy (SFE) and anti-SFE are equal to 46 and 102 mJ/m², respectively, and in good agreement with the first principles calculations and experiment. In addition, the potential predicts that the c/a of hcp-like stacking fault structure in Au is slightly smaller than the ideal one.	-
dc.description	Singapore-MIT Alliance (SMA)	-
dc.format	188138 bytes	-
dc.format	application/pdf	-
dc.language	en_US	-
dc.relation	High Performance Computation for Engineered Systems (HPCES);	-
dc.subject	generalized stacking fault	-
dc.subject	tight-binding potential	-
dc.subject	Au	-
dc.title	Modeling generalized stacking fault in Au using tight-binding potential combined with a simulated annealing method	-
dc.type	Article	-
Appears in Collections:	MIT Items

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