REPRODUCTION OF PRESSURE-INDUCED STRUCTURAL TRANSFORMATION OF ALPHA-QUARTZ-TYPE GEO2 BY MOLECULAR-DYNAMICS SIMULATION

Authors
KIM DW KAWAMURA K ENOMOTO N NAKAGAWA Z
Citation
Dw. Kim et al., REPRODUCTION OF PRESSURE-INDUCED STRUCTURAL TRANSFORMATION OF ALPHA-QUARTZ-TYPE GEO2 BY MOLECULAR-DYNAMICS SIMULATION, Nippon Seramikkusu Kyokai gakujutsu ronbunshi, 104(12), 1996, pp. 1097-1099
Citations number
15
Categorie Soggetti
Material Science, Ceramics
Journal title
Nippon Seramikkusu Kyokai gakujutsu ronbunshi → ACNP
ISSN journal
09145400
Volume
104
Issue
12
Year of publication
1996
Pages
1097 - 1099
Database
ISI
SICI code
0914-5400(1996)104:12<1097:ROPSTO>2.0.ZU;2-#
Abstract
A molecular dynamic (MD) simulation with a new potential model has bee n performed to investigate the structural change of germanium dioxide under high pressure. A phase transition of alpha-quartz-type GeO2 crys tal was found over 6.0 GPa at 300 Il. This transformation involves an abrupt volume shrinkage according to the increase of the coordination number of germanium. It is shown that the MD simulation results are in good agreement with the experiment.