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The structural transition under densification and the relationship between structure and density of silica glass

Author

Listed:
  • N. V. Hong

    (Hanoi University of Science and Technology)

  • L. T. Vinh

    (Simulation in Materials Science Research Group, Advanced Institute of Materials Science, Ton Duc Thang University
    Faculty of Electrical and Electronics Engineering, Ton Duc Thang University)

  • P. K. Hung

    (Hanoi University of Science and Technology)

  • M. V. Dung

    (Institute of Applied Materials Science, Vietnam Academy of Science and Technology
    Thu Dau Mot University)

  • N. V. Yen

    (Institute of Research and Development, Duy Tan University)

Abstract

The structure of silica glass (SiO2) at different densities and at temperatures of 500 K is investigated by molecular dynamics simulation. Results reveal that at density of 3.317 g/cm3, the structure of silica glass mainly comprises two phases: SiO4- and SiO5-phases. With the increase of density, the structure tends to transform from SiO4-phase into SiO6-phase. At density of 3.582 g/cm3, the structure comprises three phases: SiO4- , SiO5-, and SiO6-phases, however, the SiO5- phase is dominant. At higher density (3.994 g/cm3), the structure mainly consists of two main phases: SiO5- and SiO6-phases. In the SiO4-phase, the SiO4 units mainly link to each other via corner-sharing bonds. In the SiO5-phase, the SiO5 units link to each other via both corner- and edge-sharing bonds. For SiO6-phase, the SiO6 units can link to each other via corner-, edge-, and face-sharing bonds. The SiO4-, SiO5-, and SiO6-phases form SiO4- SiO5- and SiO6-grains respectively and they are not distributed uniformly in model. This results in the polymorphism in the silica glass at high density. Graphical abstract

Suggested Citation

  • N. V. Hong & L. T. Vinh & P. K. Hung & M. V. Dung & N. V. Yen, 2019. "The structural transition under densification and the relationship between structure and density of silica glass," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(8), pages 1-7, August.
  • Handle: RePEc:spr:eurphb:v:92:y:2019:i:8:d:10.1140_epjb_e2019-100137-7
    DOI: 10.1140/epjb/e2019-100137-7
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    Keywords

    Computational Methods;

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