Molecular dynamics of liquid SiO2 under high pressure

Details Molecular dynamics of liquid SiO2 under high pressure Molecular dynamics of liquid SiO2 under high pressure

Aug 1990

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1990phrva..42.2081r&link_type=abstract

Physical Review A (ISSN 1050-2947), vol. 42, Aug. 15, 1990, p. 2081-2089. Research supported by NASA.

Physics

45

Convergence, High Pressure, Infrared Spectra, Molecular Diffusion, Particle Diffusion, Silicon Oxides, Autocorrelation, Nuclear Magnetic Resonance, Oxygen, Silica Glass, Silicon

Scientific paper

The molecular dynamics of pure SiO2 liquids was investigated up to pressures of 20 GPa at 4000 K using 252, 498, 864, and 1371 particles. The results obtained suggest that the pressure-induced maxima in the self-diffusion coefficients of both oxygen and silicon are dependent on the system size. In the case of larger systems, the maximum decreases and shifts to lower pressures. Changes in the velocity autocorrelation function with increasing pressure are described. The populations of anomalously coordinated silicon and oxygen are then discussed as a function of pressure and system size.

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