# Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?

6 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 : Tuning glass composition to obtain targeted properties generally relies on empirical approaches. However, a deep understanding of the physical and chemical mechanisms linking glass composition to its structure and properties would enable developing reliable predictive models. Indeed, although empirical models are usually able to interpolate composition-property relationships within a given compositional envelope, they often fail at extrapolating predictions far from their training domain. Here, as an alternative route to empirical models, we show that a structural descriptor based on the number of topological constraints per atom can be used to predict the initial dissolution rate of aluminosilicate and borosilicate glasses after being parameterized on different families of glasses (specific series of borosilicate glasses). Sixteen glasses belonging to these families were studied and their initial dissolution rates were determined at 90°C and pH$^{90°C}$ = 9, covering rates spanning over 5 orders of magnitude. The model based on topological constraints was trained based on seven select borosilicate glasses ($R^2$ = 0.997) and used to predict the dissolution rate of nine additional borosilicate and aluminosilicate glasses. We show that, provided that corrections are made for high alkali content glasses that dissolve incongruently (preferential release of Na), the model gives reasonable predictions, even far from its training domain.
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Journal articles
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Cited literature [43 references]

https://hal-cea.archives-ouvertes.fr/cea-02512912
Contributor : Serge Palacin <>
Submitted on : Friday, March 20, 2020 - 9:35:00 AM
Last modification on : Saturday, October 10, 2020 - 3:07:33 AM
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S. Gin, Mengyi Wang, Nicolas Bisbrouck, Mélanie Taron, Xiaonan Lu, et al.. Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?. npj Materials Degradation, Nature Research 2020, 4 (1), pp.6. ⟨10.1038/s41529-020-0111-4⟩. ⟨cea-02512912⟩

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