Molecular dynamics study of pressure-induced transformation of quartz-type GeO2 |
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| Authors: | T Tsuchiya T Yamanaka M Matsui |
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| Institution: | (1) Department of Earth and Space Science, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043 Japan Fax: +81-6-6850-5480 e-mail: taku@ess.sci.osaka-u.ac.jp, JP;(2) Department of Earth and Planetary Sciences, Faculty of Science, Kyushu University Hakozaki, Fukuoka, 812-0081 Japan, JP |
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| Abstract: | We simulated quartz-type GeO2 and investigated its high-pressure transformation using the molecular dynamics (MD) simulation method with a model potential. The calculated results under hydrostatic compression indicated that a pressure-induced amorphization of quartz-type GeO2 originated from the mechanical instability of the quartz lattice as, in previous theoretical studies of SiO2. Furthermore, quartz-type GeO2 directly transformed to a rutile-like structure with only subtle displacements of ions under σ
x
y
imposed shear stressed decompression. This is the first reproduction of the quartz-to-rutile transformation. A possible pathway
of this transition is proposed in this study.
Received: 14 April 1999 / Revised, accepted: 11 August 1999 |
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| Keywords: | Molecular dynamics simulation GeO2 Quartz Rutile Pressure-induced amorphization Nonhydrostaticity Elastic stability |
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