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Title: Si-centered capped trigonal prism ordering in liquid Pd 82Si 18 alloy study by first-principles calculations

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 (Pd 82Si 18). Here, 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 anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82Si 18 alloy glass.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [3] ;  [4] ;  [5] ;  [3] ;  [1] ;  [2] ;  [6] ;  [3] ;  [3] ;  [1]
  1. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center, Dept. of Optical Science and Engineering
  2. (United States). Dept. of Physics and Astronomy
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  4. National Taiwan Science Education Center, Taipei (Taiwan). Experimentation Division
  5. (Taiwan)
  6. (MoE), Shanghai (China)
Publication Date:
Report Number(s):
IS-J-9248
Journal ID: ISSN 2046-2069; RSCACL
Grant/Contract Number:
AC02-07CH11358; AC02-06CH11357; MOST-104-2112-M-492-001; 11374055; 61427815
Type:
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 7; Journal Issue: 29; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation of China; Ministry of Science and Technology of Taiwan
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; First-principles molecular dynamics; x-ray diffraction; Local structure; PdSi alloy
OSTI Identifier:
1355403