Abstract
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 language | English (US) |
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Pages (from-to) | 3003-3008 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry B |
Volume | 102 |
Issue number | 16 |
DOIs | |
State | Published - Apr 16 1998 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry