Energies and structures of stacking faults of Ag from the tight-binding method calculation

被引:7
作者
Cai, J
Wang, JS
机构
[1] Singapore MIT Alliance, Singapore 117576, Singapore
[2] Capricorn, Inst High Performance Comp, Singapore 117528, Singapore
[3] Natl Univ Singapore, Dept Computat Sci, Singapore 117543, Singapore
关键词
D O I
10.1088/0965-0393/10/5/301
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The generalized stacking fault (GSF) structure and corresponding energy of Ag are studied by a tight-binding potential combined with a simulated annealing method. The potential is chosen to fit band structures and total energies from a set of first-principle calculations (Mehl MJ and Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519). It is found that the relaxed stacking fault energy (SFE) and anti-SFE are equal to 3 8 mJ m(-2) and 126 mJ m(-2), respectively, and are in agreement with first-principle calculations and experiment. At the same time our numerical calculations also show that the calculated generalized stacking energy as a function of displacement provides support for previous theoretical studies. In addition, the relaxed structure properties of the GSF of metal Ag are presented.
引用
收藏
页码:469 / 475
页数:7
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