Pressure-Induced Structural Changes in Liquid [Formula presented] from [Formula presented] Simulations

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

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid [Formula presented]. Liquid [Formula presented] 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.

Original languageEnglish (US)
JournalPhysical Review Letters
Volume89
Issue number24
DOIs
StatePublished - Jan 1 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Pressure-Induced Structural Changes in Liquid [Formula presented] from [Formula presented] Simulations'. Together they form a unique fingerprint.

  • Cite this