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Dynamic arrest and glass formation induced by self-aggregation of icosahedral clusters in Zr(1-x)Cu(x) alloys

TitleDynamic arrest and glass formation induced by self-aggregation of icosahedral clusters in Zr(1-x)Cu(x) alloys
Publication TypeJournal Article
Year of Publication2011
AuthorsHao SG, Wang CZ, Li MZ, Napolitano RE, Ho KM
Journal TitlePhysical Review B
Volume84
Pages064203
Date Published08
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000294325000007
Keywordsaugmented-wave method, MODELS, molecular-dynamics, transition
Abstract

Using ab initio molecular dynamics simulations, we find direct evidence that icosahedral clusters have a strong tendency to aggregate in Zr(1-x)Cu(x) liquids. Remarkably, the dynamic arrest effect is much more significant in aggregated icosahedral clusters than in nonaggregated ones by a factor of 2 or more. Simulations using a lattice model demonstrate that the dynamic arrest effect resulting from the aggregation of icosahedral clusters may be a fundamental characteristic of the glass transition. Our studies provide an atomistic structural mechanism for dynamic arrest and glass formation.
DOI10.1103/PhysRevB.84.064203
Alternate JournalPhys. Rev. B