Crystallization of amorphous silica under compression

The structural phase transformation and crystallization of amorphous silica at 500 K under high pressure are investigated by molecular dynamics simulation. Under compression, there is a structural transformation from tetrahedral- to octahedral-network via SiO 5 units. Structural transformation occur...

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Bibliographic Details
Published inCanadian journal of physics Vol. 97; no. 10; pp. 1133 - 1139
Main Authors Nhan, Nguyen Thu, Trang, Giap Thi Thuy, Iitaka, Toshiaki, Hong, Nguyen Van
Format Journal Article
LanguageEnglish
Published Ottawa NRC Research Press 01.10.2019
Canadian Science Publishing NRC Research Press
Subjects
cristallisation
Crystallization
Dynamic structural analysis
dynamique moléculaire
glass
High pressure
MD simulation
Molecular dynamics
phase transition
Phase transitions
Silica
silice
Silicon dioxide
simulation
Stishovite
verre
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Summary:The structural phase transformation and crystallization of amorphous silica at 500 K under high pressure are investigated by molecular dynamics simulation. Under compression, there is a structural transformation from tetrahedral- to octahedral-network via SiO 5 units. Structural transformation occurs strongly in the 5–15 GPa pressure range and there exist three structural phases corresponding to SiO 4 , SiO 5 , and SiO 6 . Beyond 15 GPa, octahedral-network is dominant. At pressure higher than 20 GPa, octahedral network tends to transform to crystalline phase (stishovite). Mechanism of structural transformation is clarified via coordination-number, bond-angle distributions, bond length distribution, and 3D visualization. The size-distribution of phase regions is also determined in this work.
ISSN:0008-4204
1208-6045
DOI:10.1139/cjp-2018-0432