Feb, 2000
Molecular dynamics study of pressure-induced transformation of quartz-type GeO2
PHYSICS AND CHEMISTRY OF MINERALS
- ,
- ,
- Volume
- 27
- Number
- 3
- First page
- 149
- Last page
- 155
- Language
- English
- Publishing type
- Research paper (scientific journal)
- DOI
- 10.1007/s002690050002
- Publisher
- SPRINGER VERLAG
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 pi 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 sigma(xy) 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.
- Link information
- ID information
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- DOI : 10.1007/s002690050002
- ISSN : 0342-1791
- CiNii Articles ID : 80011542299
- Web of Science ID : WOS:000086332900002