Mechanisms of network collapse in GeO2 glass: high-pressure neutron diffraction with isotope substitution as arbitrator of competing models

Kamil Wezka*, Philip S. Salmon, Anita Zeidler, Dean A. J. Whittaker, James W. E. Drewitt, Stefan Klotz, Henry E. Fischer, Dario Marrocchelli

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

34 Citations (Scopus)

Abstract

The structure of the network forming glass GeO2 is investigated by making the first application of the method of in situ neutron diffraction with isotope substitution at pressures increasing from ambient to 8 GPa. Of the various models, the experimental results are in quantitative agreement only with molecular dynamics simulations made using interaction potentials that include dipole-polarization effects. When the reduced density rho/rho(0) greater than or similar to 1.16, where rho(0) is the value at ambient pressure, network collapse proceeds via an interplay between the predominance of distorted square pyramidal GeO5 units versus octahedral GeO6 units as they replace tetrahedral GeO4 units. This replacement necessitates the formation of threefold coordinated oxygen atoms and leads to an increase with density in the number of small rings, where a preference is shown for sixfold rings when rho/rho(0) = 1 and fourfold rings when rho/rho(0) = 1.64.

Original languageEnglish
Article number502101
JournalJournal of Physics Condensed Matter
Volume24
DOIs
Publication statusPublished - 19 Dec 2012

Keywords

  • MOLECULAR-DYNAMICS
  • GERMANIUM DIOXIDE
  • AMORPHOUS SOLIDS
  • LIQUIDS
  • SIO2
  • COORDINATION
  • PHASE
  • CRYSTALLINE
  • TEMPERATURE
  • RAMAN

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