1. Theoretical search for possible Au-Si crystal structures using a genetic algorithm
- Author
-
Kai-Ming Ho, Chaohui Wang, Xin Zhao, Wen-Cai Lu, Yue-Hang Dong, and Xin Xu
- Subjects
Physics ,Convex hull ,Condensed matter physics ,Phonon ,0103 physical sciences ,Density functional theory ,02 engineering and technology ,Crystal structure ,Composition (combinatorics) ,021001 nanoscience & nanotechnology ,010306 general physics ,0210 nano-technology ,01 natural sciences - Abstract
We performed a global search for possible Au-Si crystal structures using a genetic algorithm (GA) combined with density functional theory (DFT) calculations. Two Au-Si structures, $\mathrm{A}{\mathrm{u}}_{8}\mathrm{S}{\mathrm{i}}_{8}$ and $\mathrm{A}{\mathrm{u}}_{16}\mathrm{S}{\mathrm{i}}_{8}$, were found to be energetically stable and have no imaginary frequencies by phonon calculations. The formation energies of all the studied structures gave a convex hull of the Au-Si system, showing that the most stable composition was $\mathrm{Au}\ensuremath{-}\mathrm{Si}=1:1$ and that the Si-rich structures were much less stable than the Au-rich ones.
- Published
- 2017