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

L. Cormier (1) , D. Ghaleb (2) , J.-M. Delaye (2) , G. Calas (1)

1 IMPMC - Institut de minéralogie et de physique des milieux condensés
2 SCDV - Service de Conditionnement des Déchets et Vitrification

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 (1.58 Å) compared to the experimental distance (1.60 Å). 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.

L. Cormier, D. Ghaleb, J.-M. Delaye, G. Calas. Competition for charge compensation in borosilicate glasses: Wide-angle x-ray scattering and molecular dynamics calculations.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2000, 61, pp.14495-14499. ⟨10.1103/PhysRevB.61.14495⟩. ⟨hal-00085710⟩