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Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study

TitleIcosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study
Publication TypeJournal Article
Year of Publication2012
AuthorsWu S, Kramer MJ, Fang XW, Wang SY, Wang CZ, Ho KM, Ding ZJ, Chen LY
Journal TitleIntermetallics
Volume30
Pages122-126
Date Published11
Type of ArticleArticle
ISBN Number0966-9795
Accession NumberWOS:000308847400022
Keywordsab-initio calculations, atomistic, augmented-wave method, bulk metallic glasses, glasses, liquid, metallic, simulations
Abstract

Short-range order in liquid and amorphous structures of Cu80Si20 is studied by ab initio molecular dynamics simulations. We performed the simulations at 1140 and 300 K respectively to investigate the local structure change from liquid to amorphous. The result of structure factor in comparison with experimental data indicates that our simulation of amorphous Cu80Si20 is reliable. By using the bond-angle distribution function, Honeycutt-Andersen index, Voronoi tessellation method, and the atomistic cluster alignment method, the icosahedral short-range order in the system is revealed. Strong Cu-Si interaction was also observed. (C) 2012 Elsevier Ltd. All rights reserved.
URL<Go to ISI>://WOS:000308847400022
DOI10.1016/j.intermet.2012.03.018
Alternate JournalIntermetallics