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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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PhysRevLett.89.245504.pdf

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Published version

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openaccess

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112.82 KB

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4aa733a5e2e64fcaaa0c72dc721c9a70

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