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Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations

TitleSi-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations
Publication TypeJournal Article
Year of Publication2017
AuthorsDong, F, Yue, GQ, Guo, YR, Qiao, C, Wang, ZY, Zheng, YX, Zhang, RJ, Sun, Y, Su, WS, Kramer, MJ, Wang, SY, Wang, CZ, Ho, KM, Chen, LY
JournalRCS Advances
Volume7
Pagination18093-18098
Date Published04
Type of ArticleArticle
ISBN Number2046-2069
Accession NumberWOS:000399005200066
Keywordsatomic-structure, bulk amorphous-alloys, chemistry, dynamics, metallic glasses, pd-si, phase, structural model, temperature
Abstract

First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd-Si liquid at the eutectic composition (Pd82Si18). A strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean antiprism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd82Si18 alloy glass.

DOI10.1039/c6ra28232f
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Structures and Dynamics

Short TitleRSC Adv.
Alternate JournalRSC Adv.