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Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

TitleMolecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al
Publication TypeJournal Article
Year of Publication2014
AuthorsShen, B, Liu, CY, Jia, Y, Yue, GQ, Ke, FS, Zhao, HB, Chen, LY, Wang, SY, Wang, CZ, Ho, KM
JournalJournal of Non-Crystalline Solids
Volume383
Pagination13-20
Date Published01
Type of ArticleArticle; Proceedings Paper
ISBN Number0022-3093
Accession NumberWOS:000330819000004
KeywordsAl liquid and, alloys, glass, liquids, Local structure order, metallic glasses, molecular dynamics simulation, order, packing
Abstract

The structural and dynamical properties of rapidly quenched Al are studied by molecular dynamics simulations. The pair-correlation function of high temperature liquid Al agrees well with the experimental results. Different cooling rates are applied with high cooling rates leading to glass formation, while low cooling rates leading to crystallization. The local structures are characterized by Honeycutt Andersen indices and Voronoi tessellation analysis. The results show that for high cooling rates, the local structures of the liquid and glassy Al are predominated by icosahedral clusters, together with considerable amount of face-centered cubic and hexagonal close packed short-range orders. These short-range order results are further confirmed using the recently developed atomic cluster alignment method. Moreover, the atomic cluster alignment clearly shows the crystal nucleation process in supercooled liquid of Al. Finally, the mean square displacement for the liquid is also analyzed, and the corresponding diffusion coefficient as a function of temperature is calculated. (C) 2013 Elsevier B.V. All rights reserved.

DOI10.1016/j.jnoncrysol.2013.05.004
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Structures and Dynamics