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Local structure order in Pd78Cu6Si16 liquid

TitleLocal structure order in Pd78Cu6Si16 liquid
Publication TypeJournal Article
Year of Publication2015
AuthorsYue, GQ, Zhang, Y, Sun, Y, Shen, B, Dong, F, Wang, ZY, Zhang, RJ, Zheng, YX, Kramer, MJ, Wang, SY, Wang, CZ, Ho, KM, Chen, LY
JournalScientific Reports
Date Published02
Type of ArticleArticle
ISBN Number2045-2322
Accession NumberWOS:000348833600006
Keywordsalloy thin-films, augmented-wave method, bulk, diffusion, Medium-range order, metallic-glass, molecular-dynamics simulation, pd-cu-si, temperature

The short-range order (SRO) in Pd78Cu6Si16 liquid was studied by high energy x-ray diffraction andab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd9Si2 motif, namely the structure of which motif is similar to the structure of Pd-centered clusters in the Pd9Si2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.

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Structures and Dynamics