Polyamorphic transitions in vitreous B2O3 under pressure

Liping Huang, Jason Nicholas, John Kieffer, Jay Bass

Research output: Research - peer-reviewArticle

  • 21 Citations

Abstract

We have studied the nature of structural transitions in B2O 3 glass under pressure using molecular dynamics simulations, based on a newly developed coordination-dependent charge transfer potential, to complement the results from our earlier Brillouin and Raman scattering experiments and to interpret these findings. This interaction model allows for charges to re-distribute between atoms upon the formation and rupture of chemical bonds, and accommodates multiple coordination states for a given species in the course of the simulation. The macroscopic observables of the simulated vitreous B2O3, such as the variation of density and elastic modulus with pressure, agree well with those seen in experiments. The compaction of simulated structures is based on a polyamorphic transition that involves transitory four-coordinated boron atoms at high pressures. While the coordination of boron completely reverts to trigonal upon pressure release, without this transitory coordination increase permanent densification would not be manifest in the recovered glass. The response of vitreous B2O 3 to pressure is virtually independent of the concentration of boroxol rings in the structure. In simulated glass, boroxol rings dissolve when subject to pressure, which explains the disappearance of the breathing mode in the Raman spectrum of compressed B2O3 glass.

LanguageEnglish (US)
Article number075107
JournalJournal of Physics Condensed Matter
Volume20
Issue number7
DOIs
StatePublished - Feb 20 2008
Externally publishedYes

Profile

boron oxide
glass
Glass
boron
Raman spectra
rings
atoms
simulation
Boron
Raman scattering
Atoms
Experiments
densification
breathing
chemical bonds
complement
modulus of elasticity
charge transfer
molecular dynamics
scattering

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Polyamorphic transitions in vitreous B2O3 under pressure. / Huang, Liping; Nicholas, Jason; Kieffer, John; Bass, Jay.

In: Journal of Physics Condensed Matter, Vol. 20, No. 7, 075107, 20.02.2008.

Research output: Research - peer-reviewArticle

Huang, Liping ; Nicholas, Jason ; Kieffer, John ; Bass, Jay. / Polyamorphic transitions in vitreous B2O3 under pressure. In: Journal of Physics Condensed Matter. 2008 ; Vol. 20, No. 7.
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