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Diffusion behaviors of sodium atoms within Si–O network in sodium silicate glasses: insights from molecular dynamics simulations

  • Regular Article - Solid State and Materials
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Abstract

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.

Graphical abstract

The radial distribution function of the model is compared with experiment data

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: This is a simulation study with no experimental data. All necessary data are available on reasonable request.]

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Authors and Affiliations

  1. Faculty of Physics, Hanoi National University of Education, Hanoi, Vietnam

    N. T. Thao

  2. Faculty of Civil Engineering, VNU University of Engineering and Technology, Hanoi, 100000, Vietnam

    N. V. Yen

  3. Faculty of Applied Sciences, University of Economics-Technology for Industries, Hanoi, Vietnam

    P. T. Lien

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Contributions

NTT and NVY analyzed data, provided the main idea of this paper. NTT and NVY, PTL wrote manuscript and edited the manuscript.

Corresponding author

Correspondence to N. V. Yen.

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Thao, N.T., Yen, N.V. & Lien, P.T. Diffusion behaviors of sodium atoms within Si–O network in sodium silicate glasses: insights from molecular dynamics simulations. Eur. Phys. J. B 96, 138 (2023). https://doi.org/10.1140/epjb/s10051-023-00610-2

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