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Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations

TitleStructure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations
Publication TypeJournal Article
Year of Publication2014
AuthorsFang, XW, Huang, L, Wang, CZ, Ho, KM, Ding, ZJ
JournalJournal of Applied Physics
Date Published02
Type of ArticleArticle
ISBN Number0021-8979
Accession NumberWOS:000331645900028
Keywordsbond-orientational order, diffraction data, disordered structures, initio molecular-dynamics, liquids, Medium-range order, packing, radial-distribution functions, rmc, simple, transition

structure from molecular dynamics (MD) simulations, and then compare the structure obtained from the RMC with the target structure from MD. We show that when the structure factors and partial pair correlation functions from the MD simulations are used as inputs for RMC simulations, the 3D atomistic structure of the glass obtained from the RMC gives the short- and medium-range order in good agreement with those from the target structure by the MD simulation. These results suggest that 3D atomistic structure model of the metallic glass alloys can be reasonably well reproduced by RMC method with a proper choice of input constraints. (C) 2014 AIP Publishing LLC.

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Structures and Dynamics