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

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...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2023-10, Vol.96 (10), Article 138
Main Authors: Thao, N. T., Yen, N. V., Lien, P. T.
Format: Article
Language:English
Subjects:
Atomic properties
Complex Systems
Condensed Matter Physics
Diffusion coefficient
Diffusion rate
Fluid- and Aerodynamics
Mathematical analysis
Molecular dynamics
Oxygen atoms
Physics
Physics and Astronomy
Polyhedra
Regular Article - Solid State and Materials
Silicon dioxide
Sodium
Sodium silicates
Solid State Physics
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Summary: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 SiO 2 contents. Additionally, we have evaluated the influence of SiO 2 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
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/s10051-023-00610-2