1,924 research outputs found
Backward correlations and dynamic heterogeneities: a computer study of ion dynamics
We analyse the correlated back and forth dynamics and dynamic
heterogeneities, i.e. the presence of fast and slow ions, for a lithium
metasilicate system via computer simulations. For this purpose we define, in
analogy to previous work in the field of glass transition, appropriate
three-time correlation functions. They contain information about the dynamics
during two successive time intervals. First we apply them to simple model
systems in order to clarify their information content. Afterwards we use this
formalism to analyse the lithium trajectories. A strong back-dragging effect is
observed, which also fulfills the time-temperature superposition principle.
Furthermore, it turns out that the back-dragging effect is long-ranged and
exceeds the nearest neighbor position. In contrast, the strength of the dynamic
heterogeneities does not fulfill the time-temperature superposition principle.
The lower the temperature, the stronger the mobility difference between fast
and slow ions. The results are then compared with the simple model systems
considered here as well as with some lattice models of ion dynamics.Comment: 12 pages, 10 figure
Finite-Size Effects in a Supercooled Liquid
We study the influence of the system size on various static and dynamic
properties of a supercooled binary Lennard-Jones liquid via computer
simulations. In this way, we demonstrate that the treatment of systems as small
as N=65 particles yields relevant results for the understanding of bulk
properties. Especially, we find that a system of N=130 particles behaves
basically as two non-interacting systems of half the size.Comment: Proceedings of the III Workshop on Non Equilibrium Phenomena in
Supercooled Fluids, Glasses and Amorphous Materials, Sep 2002, Pis
Monte Carlo Simulation of Universal Short-Time Behavior in Critical Relaxation
The time evolution of the three-dimensional critical Ising model relaxing
from a nonequilibrium initial state is studied by means of Monte Carlo
simulation. We observe the characteristic initial increase of the (spatially)
averaged magnetization predicted by Janssen et al. The exponent theta' that
governs the initial behavior is determined, and the dependence of the long-time
linear decay on the initial magnetization analyzed. Our simulation corroborates
earlier results derived from continuum models.Comment: 9 pages, 4 figures, uuencoded postscript file, Si-94-1
Complex lithium ion dynamics in simulated LiPO3 glass studied by means of multi-time correlation functions
Molecular dynamics simulations are performed to study the lithium jumps in
LiPO3 glass. In particular, we calculate higher-order correlation functions
that probe the positions of single lithium ions at several times. Three-time
correlation functions show that the non-exponential relaxation of the lithium
ions results from both correlated back-and-forth jumps and the existence of
dynamical heterogeneities, i.e., the presence of a broad distribution of jump
rates. A quantitative analysis yields that the contribution of the dynamical
heterogeneities to the non-exponential depopulation of the lithium sites
increases upon cooling. Further, correlated back-and-forth jumps between
neighboring sites are observed for the fast ions of the distribution, but not
for the slow ions and, hence, the back-jump probability depends on the
dynamical state. Four-time correlation functions indicate that an exchange
between fast and slow ions takes place on the timescale of the jumps
themselves, i.e., the dynamical heterogeneities are short-lived. Hence, sites
featuring fast and slow lithium dynamics, respectively, are intimately mixed.
In addition, a backward correlation beyond the first neighbor shell for highly
mobile ions and the presence of long-range dynamical heterogeneities suggest
that fast ion migration occurs along preferential pathways in the glassy
matrix. In the melt, we find no evidence for correlated back-and-forth motions
and dynamical heterogeneities on the length scale of the next-neighbor
distance.Comment: 12 pages, 13 figure
Equilibrium and out of equilibrium thermodynamics in supercooled liquids and glasses
We review the inherent structure thermodynamical formalism and the
formulation of an equation of state for liquids in equilibrium based on the
(volume) derivatives of the statistical properties of the potential energy
surface. We also show that, under the hypothesis that during aging the system
explores states associated to equilibrium configurations, it is possible to
generalize the proposed equation of state to out-of-equilibrium conditions. The
proposed formulation is based on the introduction of one additional parameter
which, in the chosen thermodynamic formalism, can be chosen as the local minima
where the slowly relaxing out-of-equilibrium liquid is trapped.Comment: 7 pages, 4 eps figure
Multiple-Point and Multiple-Time Correlations Functions in a Hard-Sphere Fluid
A recent mode coupling theory of higher-order correlation functions is tested
on a simple hard-sphere fluid system at intermediate densities. Multi-point and
multi-time correlation functions of the densities of conserved variables are
calculated in the hydrodynamic limit and compared to results obtained from
event-based molecular dynamics simulations. It is demonstrated that the mode
coupling theory results are in excellent agreement with the simulation results
provided that dissipative couplings are included in the vertices appearing in
the theory. In contrast, simplified mode coupling theories in which the
densities obey Gaussian statistics neglect important contributions to both the
multi-point and multi-time correlation functions on all time scales.Comment: Second one in a sequence of two (in the first, the formalism was
developed). 12 pages REVTeX. 5 figures (eps). Submitted to Phys.Rev.
The potential energy landscape of a model glass former: thermodynamics, anharmonicities, and finite size effects
It is possible to formulate the thermodynamics of a glass forming system in
terms of the properties of inherent structures, which correspond to the minima
of the potential energy and build up the potential energy landscape in the
high-dimensional configuration space. In this work we quantitatively apply this
general approach to a simulated model glass-forming system. We systematically
vary the system size between N=20 and N=160. This analysis enables us to
determine for which temperature range the properties of the glass former are
governed by the regions of the configuration space, close to the inherent
structures. Furthermore, we obtain detailed information about the nature of
anharmonic contributions. Moreover, we can explain the presence of finite size
effects in terms of specific properties of the energy landscape. Finally,
determination of the total number of inherent structures for very small systems
enables us to estimate the Kauzmann temperature
Dynamical heterogeneities in a supercooled Lennard-Jones liquid
We present the results of a large scale molecular dynamics computer
simulation study in which we investigate whether a supercooled Lennard-Jones
liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian
parameter for the self part of the van Hove correlation function and use it to
identify ``mobile'' particles. We find that these particles form clusters whose
size grows with decreasing temperature. We also find that the relaxation time
of the mobile particles is significantly shorter than that of the bulk, and
that this difference increases with decreasing temperature.Comment: 8 pages of RevTex, 4 ps figure
Simple Lattice-Models of Ion Conduction: Counter Ion Model vs. Random Energy Model
The role of Coulomb interaction between the mobile particles in ionic
conductors is still under debate. To clarify this aspect we perform Monte Carlo
simulations on two simple lattice models (Counter Ion Model and Random Energy
Model) which contain Coulomb interaction between the positively charged mobile
particles, moving on a static disordered energy landscape. We find that the
nature of static disorder plays an important role if one wishes to explore the
impact of Coulomb interaction on the microscopic dynamics. This Coulomb type
interaction impedes the dynamics in the Random Energy Model, but enhances
dynamics in the Counter Ion Model in the relevant parameter range.Comment: To be published in Phys. Rev.
Self-averaging of random and thermally disordered diluted Ising systems
Self-averaging of singular thermodynamic quantities at criticality for
randomly and thermally diluted three dimensional Ising systems has been studied
by the Monte Carlo approach. Substantially improved self-averaging is obtained
for critically clustered (critically thermally diluted) vacancy distributions
in comparison with the observed self-averaging for purely random diluted
distributions. Critically thermal dilution, leading to maximum relative
self-averaging, corresponds to the case when the characteristic vacancy
ordering temperature is made equal to the magnetic critical temperature for the
pure 3D Ising systems. For the case of a high ordering temperature, the
self-averaging obtained is comparable to that in a randomly diluted system.Comment: 4 pages, 4figures, RevTe
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