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Title: Theoretical search for possible Au-Si crystal structures using a genetic algorithm

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, Au8Si8 and Au16Si8, 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 Au−Si=1:1 and that the Si-rich structures were much less stable than the Au-rich ones.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1544396
DOE Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Dong, Yue-Hang, Lu, Wen-Cai, Xu, Xin, Zhao, Xin, Ho, K. M., and Wang, C. Z. Theoretical search for possible Au-Si crystal structures using a genetic algorithm. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.134109.
Dong, Yue-Hang, Lu, Wen-Cai, Xu, Xin, Zhao, Xin, Ho, K. M., & Wang, C. Z. Theoretical search for possible Au-Si crystal structures using a genetic algorithm. United States. doi:10.1103/PhysRevB.95.134109.
Dong, Yue-Hang, Lu, Wen-Cai, Xu, Xin, Zhao, Xin, Ho, K. M., and Wang, C. Z. Sat . "Theoretical search for possible Au-Si crystal structures using a genetic algorithm". United States. doi:10.1103/PhysRevB.95.134109.
@article{osti_1544396,
title = {Theoretical search for possible Au-Si crystal structures using a genetic algorithm},
author = {Dong, Yue-Hang and Lu, Wen-Cai and Xu, Xin and Zhao, Xin and Ho, K. M. and Wang, C. Z.},
abstractNote = {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, Au8Si8 and Au16Si8, 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 Au−Si=1:1 and that the Si-rich structures were much less stable than the Au-rich ones.},
doi = {10.1103/PhysRevB.95.134109},
journal = {Physical Review B},
issn = {2469-9950},
number = 13,
volume = 95,
place = {United States},
year = {2017},
month = {4}
}

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