Competition for charge compensation in borosilicate glasses: Wide-angle x-ray scattering and molecular dynamics calculations

L. Cormier, D. Ghaleb, J.-M. Delaye, and G. Calas
Phys. Rev. B 61, 14495 – Published 1 June 2000
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Abstract

Wide-angle x-ray scattering (WAXS) has been used to investigate the structure of complex sodium (alumino) borosilicate glasses containing four, five, and six oxides. WAXS data were compared with previous molecular dynamics calculations on these glasses. Small differences were observed which are mainly due to a smaller Si-O distance in the models (1.58Å) compared to the experimental distance (1.60Å). These discrepancies were removed by slightly moving the atomic positions using the reverse Monte Carlo code. Changes in the first cation-oxygen distances were sufficient to give an excellent fit of the WAXS data, with little modification of the medium range structure. This allows a determination of the structural features observed in the correlation functions and a validation of the numerical simulations for complex multicomponent glasses. The dependence of the glass structure on its chemical composition is discussed.

  • Received 3 November 1999

DOI:https://doi.org/10.1103/PhysRevB.61.14495

©2000 American Physical Society

Authors & Affiliations

L. Cormier*

  • Laboratoire de Minéralogie-Cristallographie, Universités Paris 6 et 7 et Institut de Physique du Globe de Paris et UMR CNRS 7590, 4 place Jussieu, 75252 Paris Cedex 05, France

D. Ghaleb and J.-M. Delaye

  • CEA/DCC, Service de Confinement des Déchets, CEA Valrho-Marcoule, BP 171, 30207 Bagnols/Céze Cedex, France

G. Calas

  • Laboratoire de Minéralogie-Cristallographie, Universités Paris 6 et 7 et Institut de Physique du Globe de Paris et UMR CNRS 7590, 4 place Jussieu, 75252 Paris Cedex 05, France

  • *Author to whom correspondence should be addressed. Electronic address: cormier@lmcp.jussieu.fr

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Vol. 61, Iss. 21 — 1 June 2000

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