Multiscale modeling of GeSe 2 glass structure

John C. Mauro, Arun K. Varshneya

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Abstract

We present a multiscale model of GeSe 2 glass structure, where interatomic potentials are calculated using Møller-Plesset perturbation theory and a cluster expansion approach. The ab initio calculations are fit to continuous functions and used in a classical Monte Carlo simulation of 1200 atoms. The resulting GeSe 2 glass structure accurately captures the defect characteristics recently observed by a neutron diffraction experiment incorporating isotopic substitution. Our simulation results allow for further elaboration on the structure of deformed Ge-centered tetrahedra occurring in GeSe 2 glass. This level of detail has not been captured by previous modeling efforts using density functional theory.

Original languageEnglish (US)
Pages (from-to)2323-2326
Number of pages4
JournalJournal of the American Ceramic Society
Volume89
Issue number7
DOIs
StatePublished - Jul 1 2006

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All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

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