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Title: Recasting a model atomistic glassformer as a system of icosahedra

We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. Upon cooling, these icosahedra organize into mesoclusters. We recast this glassformer as an effective system of icosahedra which we describe with a population dynamics model. This model we parameterize with data from the temperature regime accessible to molecular dynamics simulations. We then use the model to determine the population of icosahedra in mesoclusters at arbitrary temperature. Using simulation data to incorporate dynamics into the model, we predict relaxation behavior at temperatures inaccessible to conventional approaches. Our model predicts super-Arrhenius dynamics whose relaxation time remains finite for non-zero temperature.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [2] ;  [2]
  1. HH Wills Physics Laboratory, Tyndall Avenue, Bristol BS8 1TL (United Kingdom)
  2. (United Kingdom)
  3. School of Mathematics, University of Bristol, Bristol BS8 1TW (United Kingdom)
Publication Date:
OSTI Identifier:
22493423
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 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; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ARRHENIUS EQUATION; COMPUTERIZED SIMULATION; COOLING; LENNARD-JONES POTENTIAL; MOLECULAR DYNAMICS METHOD; RELAXATION TIME; SOLID CLUSTERS