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

• Published in: Physical Review Letters, vol. 89, num. 24, p. 245504
• Publication date: 2002

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.

Reference

• CSEA-ARTICLE-2002-011
• doi:10.1103/PhysRevLett.89.245504
• View record in Web of Science

Record created on 2009-10-08, modified on 2017-05-12