9 research outputs found
Large well-relaxed models of vitreous silica, coordination numbers and entropy
A Monte Carlo method is presented for the simulation of vitreous silica.
Well-relaxed networks of vitreous silica are generated containing up to 300,000
atoms. The resulting networks, quenched under the BKS potential, display
smaller bond-angle variations and lower defect concentrations, as compared to
networks generated with molecular dynamics. The total correlation functions
T(r) of our networks are in excellent agreement with neutron scattering data,
provided that thermal effects and the maximum inverse wavelength used in the
experiment are included in the comparison. A procedure commonly used in
experiments to obtain coordination numbers from scattering data is to fit peaks
in rT(r) with a gaussian. We show that this procedure can easily produce
incorrect results. Finally, we estimate the configurational entropy of vitreous
silica.Comment: 7 pages, 4 figures (two column version to save paper