Large well-relaxed models of vitreous silica, coordination numbers and entropy

Details Large well-relaxed models of vitreous silica, coordination numbers and entropy Large well-relaxed models of vitreous silica, coordination numbers and entropy

2002-12-10

arxiv.org/abs/cond-mat/0212215v2

Phys. Rev. B 67, 245201 (2003)

Physics

Condensed Matter

Materials Science

7 pages, 4 figures (two column version to save paper)

Scientific paper

10.1103/PhysRevB.67.245201

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.

Affiliated with

Also associated with

No associations

Rating

Large well-relaxed models of vitreous silica, coordination numbers and entropy does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Large well-relaxed models of vitreous silica, coordination numbers and entropy, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Large well-relaxed models of vitreous silica, coordination numbers and entropy will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-74693