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Development of empirical potentials for sodium borosilicate glass systems

Le-Hai Kieu 1 Jean-Marc Delaye 2 Laurent Cormier 3 Claude Stolz 4
1 LCLT - Laboratoire d'Etudes du Comportement à Long Terme des matériaux de conditionnement
DE2D - Département de recherche sur les technologies pour l'enrichissement, le démantèlement et les déchets : DEN/DE2D
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
Abstract : New parameter values are proposed for the empirical potentials used to describe SiO2-B2O3-Na2O alkali borosilicate glass systems. They are based on Buckingham potentials, but include dependence between the fitting parameters and the glass chemical composition to improve the representation of the complex environment around the boron atoms. In particular, the boron anomaly (observed when the [Na2O]/[B2O3] ratio varies) is correctly reproduced. The structural and mechanical properties of a wide range of glass compositions and of reedmergnerite crystals are correctly simulated: bond distances, mean angles, densities, elastic moduli. The deviations from the experimental values are small.
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https://hal.archives-ouvertes.fr/hal-00640118
Contributor : Claude Stolz Connect in order to contact the contributor
Submitted on : Thursday, November 10, 2011 - 4:56:47 PM
Last modification on : Friday, October 8, 2021 - 2:46:03 PM

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Le-Hai Kieu, Jean-Marc Delaye, Laurent Cormier, Claude Stolz. Development of empirical potentials for sodium borosilicate glass systems. Journal of Non-Crystalline Solids, Elsevier, 2011, 357 (18), pp.3313-3321. ⟨10.1016/j.jnoncrysol.2011.05.024⟩. ⟨hal-00640118⟩

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