820 research outputs found
Randomly connected cellular automata: A search for critical connectivities
I study the Chate-Manneville cellular automata rules on randomly connected
lattices. The periodic and quasi-periodic macroscopic behaviours associated
with these rules on finite-dimensional lattices persist on an
infinite-dimensional lattice with finite connectivity and symmetric bonds. The
lower critical connectivity for these models is at C=4 and the mean-field
connectivity, if finite, is not smaller than C=100. Autocorrelations are found
to decay as a power-law with a connectivity independent exponent approx. equal
to -2.5. A new intermitten chaotic phase is also discussed.Comment: 9 pages, 5 figures, compressed with uufiles. One figure (too large)
missing, available via e-mail ([email protected]) To appear in
Europhys. Let
Numerical studies of the vibrational isocoordinate rule in chalcogenide glasses
Many properties of alloyed chalcogenide glasses can be closely correlated
with the average coordination of these compounds. This is the case, for
example, of the ultrasonic constants, dilatometric softening temperature and
the vibrational densities of states. What is striking, however, is that these
properties are nevertheless almost independent of the composition at given
average coordination. Here, we report on some numerical verification of this
experimental rule as applied to vibrational density of states.Comment: 7 pages, including 3 figure
Binary continuous random networks
Many properties of disordered materials can be understood by looking at
idealized structural models, in which the strain is as small as is possible in
the absence of long-range order. For covalent amorphous semiconductors and
glasses, such an idealized structural model, the continuous-random network, was
introduced 70 years ago by Zachariasen. In this model, each atom is placed in a
crystal-like local environment, with perfect coordination and chemical
ordering, yet longer-range order is nonexistent. Defects, such as missing or
added bonds, or chemical mismatches, however, are not accounted for. In this
paper we explore under which conditions the idealized CRN model without defects
captures the properties of the material, and under which conditions defects are
an inherent part of the idealized model. We find that the density of defects in
tetrahedral networks does not vary smoothly with variations in the interaction
strengths, but jumps from close-to-zero to a finite density. Consequently, in
certain materials, defects do not play a role except for being thermodynamical
excitations, whereas in others they are a fundamental ingredient of the ideal
structure.Comment: Article in honor of Mike Thorpe's 60th birthday (to appear in J.
Phys: Cond Matt.
Energy landscape of relaxed amorphous silicon
We analyze the structure of the energy landscape of a well-relaxed 1000-atom
model of amorphous silicon using the activation-relaxation technique (ART
nouveau). Generating more than 40,000 events starting from a single minimum, we
find that activated mechanisms are local in nature, that they are distributed
uniformly throughout the model and that the activation energy is limited by the
cost of breaking one bond, independently of the complexity of the mechanism.
The overall shape of the activation-energy-barrier distribution is also
insensitive to the exact details of the configuration, indicating that
well-relaxed configurations see essentially the same environment. These results
underscore the localized nature of relaxation in this material.Comment: 8 pages, 12 figure
Efficient tight-binding Monte Carlo structural sampling of complex materials
While recent work towards the development of tight-binding and ab-initio
algorithms has focused on molecular dynamics, Monte Carlo methods can often
lead to better results with relatively little effort. We present here a
multi-step Monte Carlo algorithm that makes use of the possibility of quickly
evaluating local energies. For the thermalization of a 1000-atom configuration
of {\it a}-Si, this algorithm gains about an order of magnitude in speed over
standard molecular dynamics. The algorithm can easily be ported to a wide range
of materials and can be dynamically optimized for a maximum efficiency.Comment: 5 pages including 3 postscript figure
Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
The potential energy surface (PES) of Lennard-Jones clusters is investigated
using the activation-relaxation technique (ART). This method defines events in
the configurational energy landscape as a two-step process: (a) a configuration
is first activated from a local minimum to a nearby saddle-point and (b) is
then relaxed to a new minimum. Although ART has been applied with success to a
wide range of materials such as a-Si, a-SiO2 and binary Lennard-Jones glasses,
questions remain regarding the biases of the technique. We address some of
these questions in a detailed study of ART-generated events in Lennard-Jones
(LJ) clusters, a system for which much is already known. In particular, we
study the distribution of saddle-points, the pathways between configurations,
and the reversibility of paths. We find that ART can identify all trajectories
with a first-order saddle point leaving a given minimum, is fully reversible,
and samples events following the Boltzmann weight at the saddle point.Comment: 8 pages, 7 figures in postscrip
Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
A detailed description of the activation-relaxation technique (ART) is
presented. This method defines events in the configurational energy landscape
of disordered materials, such as a-Si, glasses and polymers, in a two-step
process: first, a configuration is activated from a local minimum to a nearby
saddle-point; next, the configuration is relaxed to a new minimum; this allows
for jumps over energy barriers much higher than what can be reached with
standard techniques. Such events can serve as basic steps in equilibrium and
kinetic Monte Carlo schemes.Comment: 7 pages, 2 postscript figure
The Activation-Relaxation Technique : ART nouveau and kinetic ART
The evolution of many systems is dominated by rare activated events that occur on timescale ranging from nanoseconds to the hour or more. For such systems, simulations must leave aside the full thermal description to focus specifically on mechanisms that generate a configurational change. We present here the activation relaxation technique (ART), an open-ended saddle point search algorithm, and a series of recent improvements to ART nouveau and kinetic ART, an ART-based on-the-fly off-lattice self-learning kinetic Monte Carlo method
Structural, electronic, and dynamical properties of amorphous gallium arsenide: a comparison between two topological models
We present a detailed study of the effect of local chemical ordering on the
structural, electronic, and dynamical properties of amorphous gallium arsenide.
Using the recently-proposed ``activation-relaxation technique'' and empirical
potentials, we have constructed two 216-atom tetrahedral continuous random
networks with different topological properties, which were further relaxed
using tight-binding molecular dynamics. The first network corresponds to the
traditional, amorphous, Polk-type, network, randomly decorated with Ga and As
atoms. The second is an amorphous structure with a minimum of wrong (homopolar)
bonds, and therefore a minimum of odd-membered atomic rings, and thus
corresponds to the Connell-Temkin model. By comparing the structural,
electronic, and dynamical properties of these two models, we show that the
Connell-Temkin network is energetically favored over Polk, but that most
properties are little affected by the differences in topology. We conclude that
most indirect experimental evidence for the presence (or absence) of wrong
bonds is much weaker than previously believed and that only direct structural
measurements, i.e., of such quantities as partial radial distribution
functions, can provide quantitative information on these defects in a-GaAs.Comment: 10 pages, 7 ps figures with eps
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