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research article
Pressure-induced structural changes in liquid SiO2 from ab initio simulations
First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid SiO2. Liquid SiO2 is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.
Type
research article
Web of Science ID
WOS:000179484700026
Authors
Publication date
2002
Published in
Volume
89
Issue
24
Article Number
245504
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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