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.


Published in:
Physical Review Letters, 89, 24, 245504
Year:
2002
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 Record created 2009-10-08, last modified 2018-07-07


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