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Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

TitleAb initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses
Publication TypeJournal Article
Year of Publication2016
AuthorsHuang, YX, Huang, L, Wang, CZ, Kramer, MJ, Ho, KM
JournalJournal of Physics-Condensed Matter
Volume28
Pagination085102
Date Published03
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000369479200007
KeywordsAb initio molecular dynamics, amorphous-alloys, density, formability, forming ability, mechanical-properties, Metallic glass, Microstructure, packing, plasticity, thermal-stability, X-ray diffraction, zr-cu-al
Abstract

in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. The relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.

DOI10.1088/0953-8984/28/8/085102
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Structures and Dynamics