Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
ISSN-L : 1348-6535

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version.2
Formation of triclusters in silica melt under high pressure
Shino HayafuneTatsuya SakamakiHaruki IchikawaYohei OnoderaShinji KoharaAkio Suzuki
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JOURNAL OPEN ACCESS Advance online publication

Article ID: 25042

version.2: April 25, 2025
version.1: April 11, 2025
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Abstract

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.

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この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
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