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Structural modeling of liquid and amorphous Al91Tb9 by Monte Carlo simulations

TitleStructural modeling of liquid and amorphous Al91Tb9 by Monte Carlo simulations
Publication TypeJournal Article
Year of Publication2014
AuthorsOvun, M, Kramer, MJ, Kalay, YE
JournalJournal of Non-Crystalline Solids
Date Published12
Type of ArticleArticle
ISBN Number0022-3093
Accession NumberWOS:000347266400006
KeywordsAl-RE metallic glass, alloys, Chemical and topological configuration, earth metallic glasses, Medium-range ordering, Monte-Carlo simulations, nanocrystal formation, Phase separation, phase-separation, primary crystallization, total-energy calculations, wave basis-set

Evolution of the chemical and topological inhomogeneities within the Al91Tb9 amorphous system from liquid to glass was investigated using Monte Carlo (MC) simulations. The interatomic potential for Al-Tb system was developed and three-dimensional atomic configurations of liquid and amorphous structures were modeled. The simulations coupled with Voronoi Tessellation and Warren-Cowley chemical short-range order analysis revealed a high degree of chemical inhomogeneity at nanoscale composed of pure Al clusters which were found to be increasing in number and size with decreasing temperature in the supercooled liquid region. These chemically isolated prenucleation clusters are thought to be the origin of extreme number. (C) 2014 Elsevier B.V. All rights reserved.

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Structures and Dynamics