Molecular dynamics simulations of Na2Si4O9 liquid at high pressure

Jason Diefenbacher, Paul F. McMillan, George Wolf

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


Molecular dynamics (MD) simulations are used to investigate the structural and transport properties of Na2Si4O9 liquid as a function of pressure. Simulations were performed at 6000 K at a variety of pressures, ranging from 1 atm to 100 GPa. The calculated oxygen self-diffusivity increases with increasing pressure, up to approximately 10-15 GPa, as found in previous simulations and experimental studies. Above this pressure, the O2- diffusivity decreases slightly with increasing pressure. From the MD results, we distinguish two distinct mechanisms for the pressure-induced coordination change of silicon. The first, occurring in the lower pressure regime, below 15 GPa, involves formation of [5]Si species via a reaction with the nonbridging oxygen atoms. The second mechanism occurs at high pressures via a reaction of the bridging oxygen atoms and results in the formation of [3]O species.

Original languageEnglish (US)
Pages (from-to)3003-3008
Number of pages6
JournalJournal of Physical Chemistry B
Issue number16
StatePublished - Apr 16 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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