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Study of dynamics and structure in sodium silicate glasses. Molecular dynamics simulation

•The dynamics and structure of sodium silicate glass were investigated through Voronoi polyhedron and diffusion path.•The average volume of Six-, BOx-, NBFx-polyhedron and the concentration of Na in these polyhedrons are calculated.•The preferred diffusion pathway (PDP) of the Na atom is confirmed,...

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Published in:Journal of non-crystalline solids 2022-04, Vol.581, p.121398, Article 121398
Main Authors: San, L.T., Yen, N.V., Thao, N.T., Hung, P.K., Noritake, Fumiya
Format: Article
Language:English
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Summary:•The dynamics and structure of sodium silicate glass were investigated through Voronoi polyhedron and diffusion path.•The average volume of Six-, BOx-, NBFx-polyhedron and the concentration of Na in these polyhedrons are calculated.•The preferred diffusion pathway (PDP) of the Na atom is confirmed, indicating the significance of the correlation effect for the diffusion of Na.•The characteristics of PDPs and their distribution in the model are influenced by the content of SiO2. We conduct molecular dynamics simulations to study dynamics and structure of sodium silicate glasses through Voronoi polyhedron and diffusion path consisting of Ox-polyhedrons connected via XY-lines. The result shows that Six-polyhedrons and the number of Ox-polyhedrons do not contain Na. Most of NBFx-polyhedrons contain 1, 2 or not Na, where BO, NBF is the O bonded with 2 and 1 or not Si, respectively. Average volume per polyhedron increases in order: Six-polyhedron → BOx-polyhedron → NBFx-polyhedron. Na atoms are concentrated in NBFx-polyhedrons and frequently move through them leading to very fast diffusivity of Na in comparison with Si and O. The simulation shows that the number of neighbors around NBFx-polyhedron is larger than that around BOx-polyhedron. Major Na atoms move over BN- and NN-lines connecting with NBFx-polyhedrons. Moreover, Na atoms displace through the preferential diffusion path comprising mainly of NBFx-polyhedrons. The correlation effect is significant for sodium diffusion.
ISSN:0022-3093
1873-4812
DOI:10.1016/j.jnoncrysol.2022.121398