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research article

Pressure-induced structural changes in liquid SiO2 from ab initio simulations

Trave, A.
•
Tangney, P.
•
Scandolo, S.
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2002
Physical Review Letters

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.

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Type
research article
DOI
10.1103/PhysRevLett.89.245504
Web of Science ID

WOS:000179484700026

Author(s)
Trave, A.
Tangney, P.
Scandolo, S.
Pasquarello, Alfredo  
Car, R.
Date Issued

2002

Published in
Physical Review Letters
Volume

89

Issue

24

Article Number

245504

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43441
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