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

N. V. Hong, L. T. Vinh (), P. K. Hung, M. V. Dung and N. V. Yen
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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
P. K. Hung: Hanoi University of Science and Technology
M. V. Dung: Institute of Applied Materials Science, Vietnam Academy of Science and Technology
N. V. Yen: Institute of Research and Development, Duy Tan University

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 8, 1-7

Abstract: 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

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-100137-7

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