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

N. T. Thao, N. V. Yen () and P. T. Lien
Additional contact information
N. T. Thao: Hanoi National University of Education
N. V. Yen: VNU University of Engineering and Technology
P. T. Lien: University of Economics-Technology for Industries

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 10, 1-9

Abstract: 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

Date: 2023
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-023-00610-2 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:96:y:2023:i:10:d:10.1140_epjb_s10051-023-00610-2

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-023-00610-2

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().