Multiscale modeling of GeSe 2 glass structure

John Mauro, Arun K. Varshneya

Research output: Contribution to journalArticle

25 Citations (Scopus)

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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Glass
Neutron diffraction
Density functional theory
Substitution reactions
Atoms
Defects
Experiments
Monte Carlo simulation

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites

Cite this

Mauro, John ; Varshneya, Arun K. / Multiscale modeling of GeSe 2 glass structure. In: Journal of the American Ceramic Society. 2006 ; Vol. 89, No. 7. pp. 2323-2326.
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Multiscale modeling of GeSe 2 glass structure. / Mauro, John; Varshneya, Arun K.

In: Journal of the American Ceramic Society, Vol. 89, No. 7, 01.07.2006, p. 2323-2326.

Research output: Contribution to journalArticle

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