| 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 |
|