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Structural study of Na2O–B2O3–SiO2 glasses from molecular simulations using a polarizable force field

Fabien Pacaud 1, 2 Jean-Marc Delaye 2 Thibault Charpentier 3 Laurent Cormier 4 Mathieu Salanne 1
2 LMPA - Laboratoire des Matériaux et Procédés Actifs
DE2D - Département de recherche sur les technologies pour l'enrichissement, le démantèlement et les déchets : DES/ISEC/DE2D
3 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
Abstract : Sodium borosilicate glasses Na 2 O–B 2 O 3 –SiO 2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO 4 and BO 4 (B IV) and triangular BO 3 (B III). One of the salient features of these compounds is the change of the B III /B IV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of B III /B IV with respect to the composition and the temperature.
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Submitted on : Tuesday, August 1, 2017 - 9:26:14 AM
Last modification on : Friday, April 30, 2021 - 10:24:56 AM


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Fabien Pacaud, Jean-Marc Delaye, Thibault Charpentier, Laurent Cormier, Mathieu Salanne. Structural study of Na2O–B2O3–SiO2 glasses from molecular simulations using a polarizable force field. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.161711. ⟨10.1063/1.4992799⟩. ⟨cea-01570528⟩



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