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Title: Structure of Cu{sub 64.5}Zr{sub 35.5} metallic glass by reverse Monte Carlo simulations

Reverse Monte Carlo simulations (RMC) have been widely used to generate three dimensional (3D) atomistic models for glass systems. To examine the reliability of the method for metallic glass, we use RMC to predict the atomic configurations of a “known” structure from molecular dynamics (MD) simulations, and then compare the structure obtained from the RMC with the target structure from MD. We show that when the structure factors and partial pair correlation functions from the MD simulations are used as inputs for RMC simulations, the 3D atomistic structure of the glass obtained from the RMC gives the short- and medium-range order in good agreement with those from the target structure by the MD simulation. These results suggest that 3D atomistic structure model of the metallic glass alloys can be reasonably well reproduced by RMC method with a proper choice of input constraints.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ; ;  [3] ;  [1]
  1. Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui, 230026 (China)
  2. (United States)
  3. Ames Laboratory—US Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 (United States)
  4. (China)
Publication Date:
OSTI Identifier:
22278097
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; COPPER ALLOYS; CORRELATION FUNCTIONS; CRYSTAL STRUCTURE; METALLIC GLASSES; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; STRUCTURE FACTORS; THREE-DIMENSIONAL CALCULATIONS; ZIRCONIUM ALLOYS