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Competition between fcc and icosahedral short-range orders in pure and samarium-doped liquid aluminum from first principles

TitleCompetition between fcc and icosahedral short-range orders in pure and samarium-doped liquid aluminum from first principles
Publication TypeJournal Article
Year of Publication2011
AuthorsFang XW, Wang CZ, Yao YX, Ding ZJ, Ho KM
Journal TitlePhysical Review B
Volume83
Pages224203
Date Published06/20
ISBN Number1098-0121
Accession NumberISI:000291797600002
KeywordsATOMIC PACKING, metallic glasses, nucleation, total-energy calculations, wave basis-set
Abstract

Development of structural order in liquid aluminum upon rapid cooling is studied by ab initio molecular-dynamics simulations and the recently developed atomistic cluster alignment method. We show that there is a strong competition between icosahedral and fcc short-range orders (SROs) in the system. Although the liquid eventually crystallizes into fcc structure when T <= 800 K, the icosahedral short-range order (ISRO) is found to be much stronger than the fcc SRO in the liquid. Doping of Sm in Al liquid can hinder the fcc crystallization and enhance the ISRO.
URL<Go to ISI>://000291797600002
DOI10.1103/PhysRevB.83.224203
Alternate JournalPhys Rev BPhys Rev B