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Diffusion in a Cu-Zr metallic glass studied by microsecond-scale molecular dynamics simulations

TitleDiffusion in a Cu-Zr metallic glass studied by microsecond-scale molecular dynamics simulations
Publication TypeJournal Article
Year of Publication2015
AuthorsZhang, Y, Wang, CZ, Mendelev, MI, Zhang, F, Kramer, MJ, Ho, KM
JournalPhysical Review B
Volume91
Pagination180201
Date Published05
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000353878200001
Keywordsalloys, liquid, system
Abstract

Icosahedral short-range order (ISRO) has been widely accepted to be dominant in Cu-Zr metallic glasses (MGs). However, the diffusion mechanism and correlation of ISRO and medium-range order (MRO) to diffusion in MGs remain largely unexplored. Here, we perform a long time annealing up to 1.8 mu s in molecular dynamics simulations to study the diffusion mechanism and the relationship between atomic structures and the diffusion path in a Cu64.5Zr35.5 MG. It is found that most of the diffusing events performed by the diffusing atoms are outside ISRO and the Bergman-type MRO. The long-range diffusion in MGs is highly heterogeneous, via collective diffusing events through the liquidlike channels in the glass. Our results clearly demonstrate a strong correlation between the atomic structures and transport in MGs.

DOI10.1103/PhysRevB.91.180201
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Structures and Dynamics