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Title: Local structure order in Pd78Cu6Si16 liquid

The short-range order (SRO) in Pd78Cu6Si16 liquid was studied by high energy x-ray diffraction and ab 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.
Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [3] ;  [3] ;  [3] ;  [3] ;  [2] ;  [4] ;  [2] ;  [2] ;  [3]
  1. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Dept. of Optical Science and Engineering; Ames Lab., Ames, IA (United States). Iowa State Univ., Dept. of Physics and Astronomy
  2. Ames Lab., Ames, IA (United States). Iowa State Univ., Dept. of Physics and Astronomy
  3. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Dept. of Optical Science and Engineering
  4. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Dept. of Optical Science and Engineering; Ames Lab., Ames, IA (United States). Iowa State Univ., Dept. of Physics and Astronomy; Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
Publication Date:
OSTI Identifier:
1178848
Grant/Contract Number:
AC02-06CH11357; AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY