15 research outputs found
Towards device-size atomistic models of amorphous silicon
The atomic structure of amorphous materials is believed to be well described
by the continuous random network model. We present an algorithm for the
generation of large, high-quality continuous random networks. The algorithm is
a variation of the "sillium" approach introduced by Wooten, Winer, and Weaire.
By employing local relaxation techniques, local atomic rearrangements can be
tried that scale almost independently of system size. This scaling property of
the algorithm paves the way for the generation of realistic device-size atomic
networks.Comment: 7 pages, 3 figure
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
Reverse Monte Carlo modeling of amorphous silicon
An implementation of the Reverse Monte Carlo algorithm is presented for the
study of amorphous tetrahedral semiconductors. By taking into account a number
of constraints that describe the tetrahedral bonding geometry along with the
radial distribution function, we construct a model of amorphous silicon using
the reverse monte carlo technique. Starting from a completely random
configuration, we generate a model of amorphous silicon containing 500 atoms
closely reproducing the experimental static structure factor and bond angle
distribution and in improved agreement with electronic properties. Comparison
is made to existing Reverse Monte Carlo models, and the importance of suitable
constraints beside experimental data is stressed.Comment: 6 pages, 4 PostScript figure