IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v96y2023i10d10.1140_epjb_s10051-023-00610-2.html
   My bibliography  Save this article

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

Author

Listed:
  • 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)

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

Suggested Citation

  • N. T. Thao & N. V. Yen & P. T. Lien, 2023. "Diffusion behaviors of sodium atoms within Si–O network in sodium silicate glasses: insights from molecular dynamics simulations," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(10), pages 1-9, October.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:10:d:10.1140_epjb_s10051-023-00610-2
    DOI: 10.1140/epjb/s10051-023-00610-2
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-023-00610-2
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.
    File URL: https://libkey.io/10.1140/epjb/s10051-023-00610-2?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:96:y:2023:i:10:d:10.1140_epjb_s10051-023-00610-2. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.