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)
| Identifer | oai:union.ndltd.org:MIT/oai:dspace.mit.edu:1721.1/4005 |
| Date | 01 1900 |
| Creators | Cai, Jun, Wang, Jian-Sheng |
| Source Sets | M.I.T. Theses and Dissertation |
| Language | en_US |
| Detected Language | English |
| Type | Article |
| Format | 188138 bytes, application/pdf |
| Relation | High Performance Computation for Engineered Systems (HPCES); |
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