https://doi.org/10.1140/epjb/s10051-024-00754-9
Regular Article - Solid State and Materials
Structural and topological properties of the interface between amorphous silica and sodium tetrasilicate glass studied by molecular dynamics simulation
INNOVENT e.V, Prüssingstraße 27 B, 07745, Jena, Germany
Received:
30
April
2024
Accepted:
17
July
2024
Published online:
3
August
2024
Classical molecular dynamics simulations are used to study structural properties of a planar interface between amorphous silica and sodium tetrasilicate glass in a dry environment. The interface region is characterised by the change of the network connectivity. The effect of the interfacial microstructure on the diffusion of sodium is analysed within the framework of topological constraint theory. It is shown that the interface represents an elastic phase boundary where a transition to a stressed-rigid phase occurs. The onset of rigidity in the interface region makes the out-diffusion of sodium from the sodium silicate glass more difficult. The topological controlled diffusion kinetics provides an explanation for the barrier property of amorphous silica despite its open network structure.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-024-00754-9.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
