Modeling generalized stacking fault in Au using tight-binding potential combined with a simulated annealing method
Name
HPCES013.pdf
Size
183.73 KB
Format
Adobe PDF
Checksum (MD5)
c72fd9b588c0032bcc473a5f012ea5b2
Author(s)
Cai, Jun
Wang, Jian-Sheng
Date Issued
January 2002
Series/Report no.
High Performance Computation for Engineered Systems (HPCES);
Abstract
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.
Subjects
generalized stacking fault
tight-binding potential
Au
Persistent DSpace Link
