You are here

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

TitleTheoretical search for possible Au-Si crystal structures using a genetic algorithm
Publication TypeJournal Article
Year of Publication2017
AuthorsDong, YH, Lu, WC, Xu, X, Zhao, X, Ho, KM, Wang, CZ
JournalPhysical Review B
Volume95
Pagination134109
Date Published04
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000399789000002
Keywordsalloys, augmented-wave method, basis-set, crystallization, decomposition, diffusion, gold silicide, nanowires, physics, system, total-energy calculations
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.

DOI10.1103/PhysRevB.95.134109
Custom 1

Exploratory Theory

Alternate JournalPhys. Rev. B