https://doi.org/10.1140/epjb/s10051-026-01120-7
Research - Condensed Matter
Structure and ion transport in lithium silicates: insights from molecular dynamics simulations
1
Faculty of Applied Sciences, University of Economics-Technology for Industries, Hanoi, Vietnam
2
Faculty of Physics, Hanoi National University of Education, Hanoi, Vietnam
3
Institute of Natural Science, Hanoi National University of Education, Hanoi, Vietnam
4
Faculty of Engineering Physics, Hanoi University of Science and Technology, Hanoi, Vietnam
a
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Received:
25
November
2025
Accepted:
3
January
2026
Published online:
23
January
2026
Molecular dynamics (MD) simulation is conducted to investigate the structure and diffusion in lithium silicate glasses. The density, atomic-pair distances, average partial coordination number, radial distribution function (RDF), and structure factor (SF) as obtained from simulation show a good agreement with experiment. The result shows that during 150 ps, unlike Si and O, Li atoms move between coordination cells (CCs). The average lifetime of LiNBO linkage is significantly larger than that of LiBO linkage. The diffusion constant (D) is expressed by the rate of creating linkages, mean square displacement (MSD) per oxygen, and correlation factor (
, 
and 
).
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
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.
