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Title: Structure of Cu64.5Zr35.5 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.
 [1] ;  [1] ;  [1] ;  [1] ;  [2]
  1. Ames Laboratory
  2. University of Science and Technology of China
Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8231
Journal ID: ISSN 0021-8979
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 2014
American Institute of Physics (AIP)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States