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http://dspace.mediu.edu.my:8181/xmlui/handle/1721.1/4005| Title: | Modeling generalized stacking fault in Au using tight-binding potential combined with a simulated annealing method |
| Keywords: | generalized stacking fault tight-binding potential Au |
| Issue Date: | 9-Oct-2013 |
| 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. Singapore-MIT Alliance (SMA) |
| URI: | http://koha.mediu.edu.my:8181/xmlui/handle/1721 |
| Other Identifiers: | http://hdl.handle.net/1721.1/4005 |
| Appears in Collections: | MIT Items |
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