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

Andrea Trave; Paul Tangney; Sandro Scandolo; Alfredo Pasquarello; Roberto Car

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

Andrea Trave, Paul Tangney, Sandro Scandolo, Alfredo Pasquarello, Roberto Car

Research output: Contribution to journal › Article › peer-review

Abstract

The pressure-induced structural changes in liquid SiO₂ from Ab Initio simulations were discussed. It was found that the liquid SiO₂ became denser than quartz at a pressure of about 6 GPa in agreement with extrapolations of lower pressure experimental data. The analysis showed that the changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

Original language	English (US)
Article number	245504
Pages (from-to)	2455041-2455044
Number of pages	4
Journal	Physical review letters
Volume	89
Issue number	24
State	Published - Dec 9 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

Cite this

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title = "Pressure-induced structural changes in liquid SiO2 from ab initio simulations",

abstract = "The pressure-induced structural changes in liquid SiO2 from Ab Initio simulations were discussed. It was found that the liquid SiO2 became denser than quartz at a pressure of about 6 GPa in agreement with extrapolations of lower pressure experimental data. The analysis showed that the changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.",

author = "Andrea Trave and Paul Tangney and Sandro Scandolo and Alfredo Pasquarello and Roberto Car",

year = "2002",

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language = "English (US)",

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T1 - Pressure-induced structural changes in liquid SiO2 from ab initio simulations

AU - Trave, Andrea

AU - Tangney, Paul

AU - Scandolo, Sandro

AU - Pasquarello, Alfredo

AU - Car, Roberto

PY - 2002/12/9

Y1 - 2002/12/9

N2 - The pressure-induced structural changes in liquid SiO2 from Ab Initio simulations were discussed. It was found that the liquid SiO2 became denser than quartz at a pressure of about 6 GPa in agreement with extrapolations of lower pressure experimental data. The analysis showed that the changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

AB - The pressure-induced structural changes in liquid SiO2 from Ab Initio simulations were discussed. It was found that the liquid SiO2 became denser than quartz at a pressure of about 6 GPa in agreement with extrapolations of lower pressure experimental data. The analysis showed that the changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

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M3 - Article

AN - SCOPUS:0037049663

SN - 0031-9007

VL - 89

SP - 2455041

EP - 2455044

JO - Physical review letters

JF - Physical review letters

IS - 24

M1 - 245504

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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