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Title: Comparative study of local atomic structures in Zr{sub 2}Cu{sub x}Ni{sub 1−x} (x = 0, 0.5, 1) metallic glasses

Extensive analysis has been performed to understand the key structural motifs accounting for the difference in glass forming ability in the Zr-Cu and Zr-Ni binary alloy systems. Here, the reliable atomic structure models of Zr{sub 2}Cu{sub x}Ni{sub 1−x} (x = 0, 0.5, 1) are constructed using the combination of X-ray diffraction experiments, ab initio molecular dynamics simulations and a constrained reverse Monte Carlo method. We observe a systematic variation of the interatomic distance of different atomic pairs with respect to the alloy composition. The ideal icosahedral content in all samples is limited, despite the high content of five-fold symmetry motifs. We also demonstrate that the population of Z-clusters in Zr{sub 2}Cu glass is much higher than that in the Zr{sub 2}Ni and Zr{sub 2}Cu{sub 0.5}Ni{sub 0.5} samples. And Z12 〈0, 0, 12, 0〉 Voronoi polyhedra clusters prefer to form around Cu atoms, while Ni-centered clusters are more like Z11 〈0, 2, 8, 1〉 clusters, which is less energetically stable compared to Z12 clusters. These two different structural properties may account for the higher glass forming ability of Zr{sub 2}Cu alloy than that of Zr{sub 2}Ni alloy.
Authors:
 [1] ;  [1] ;  [2] ; ;  [3] ;  [2] ;  [3] ;  [2]
  1. Department of Physics, South University of Science and Technology of China, Shenzhen, Guangdong 518055 (China)
  2. (United States)
  3. Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011 (United States)
Publication Date:
OSTI Identifier:
22492957
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALLOYS; BINARY ALLOY SYSTEMS; GLASS; INTERATOMIC DISTANCES; METALLIC GLASSES; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; SIMULATION; SYMMETRY; X-RAY DIFFRACTION