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Silica (SiO2) is the major glass-forming material, and the structures of silica glass and melt have been extensively studied using X-ray and neutron diffraction techniques. The diffraction data of silica glass and melt show the first sharp diffraction peak (FSDP) at Q ~ 1.5 Å–1, which is a signature of intermediate-range order. In this study, we performed classical molecular dynamics (MD) simulations at 2000 K and 5 GPa to understand the behaviour of the diffraction peak associated with the modification of intermediate-range order. The high-pressure melt data obtained show the decrease in the height of FSDP with a shift of the peak position to the high-Q side in X-ray diffraction data, although the average coordination number of four was maintained. In addition, we observed the formation of OSi3 triclusters, which share an oxygen atom with a SiO4 tetrahedron. This unusually dense packed atomic arrangement is the result of high pressure and is associated with the very sharp principal peak observed at Q ~ 3 Å–1 in the O–O partial structure factor derived by MD simulation.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: silica, high pressure, melt, structure

Date published: 2025-06-01

Publisher: Ceramic Society of Japan

Journal:

• Journal of the Ceramic Society of Japan (ISSN: 13486535) vol. 133 issue. 6 25042

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Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.2109/jcersj2.25042

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Updated at: 2025-06-03 12:30:22 +0900

Published on MDR: 2025-06-03 12:21:32 +0900