https://doi.org/10.1140/epjb/s10051-023-00610-2
Regular Article - Solid State and Materials
Diffusion behaviors of sodium atoms within Si–O network in sodium silicate glasses: insights from molecular dynamics simulations
1
Faculty of Physics, Hanoi National University of Education, Hanoi, Vietnam
2
Faculty of Civil Engineering, VNU University of Engineering and Technology, 100000, Hanoi, Vietnam
3
Faculty of Applied Sciences, University of Economics-Technology for Industries, Hanoi, Vietnam
Received:
12
August
2023
Accepted:
14
October
2023
Published online:
30
October
2023
We conducted molecular dynamics simulations to investigate the diffusion behavior of sodium atoms in sodium silicate glasses, focusing on the analysis of O-polyhedrons containing sodium atoms. The various characteristic parameters for the diffusion process were calculated, including the mean square displacement (MSD) of atoms, the change rate of neighboring oxygen atoms around sodium, the variation in the number of polyhedrons visited by Na, and the forward–backward jump of sodium between O-polyhedrons. Our findings reveal that the Si–O network unchanged while sodium preferentially moves through O-polyhedrons. Diffusion coefficient of sodium atoms exhibits a quadratic dependence on the change rate of the number O coordination. This diffusion law has been observed across different samples with varying temperatures and SiO2 contents. Additionally, we have evaluated the influence of SiO2 content and temperature on the forward–backward jumps of sodium atoms between O-polyhedrons as an important part of this study.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. 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.
