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

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

What does the potential energy landscape tell us about the dynamics of supercooled liquids and glasses?

For a model glass-former we demonstrate via computer simulations how macroscopic dynamic quantities can be inferred from a PEL analysis. The essential step is to consider whole superstructures of many PEL minima, called metabasins, rather than single minima. We show that two types of metabasins exist: some allowing for quasi-free motion on the PEL (liquid-like), the others acting as traps (solid-like). The activated, multi-step escapes from the latter metabasins are found to dictate the slowing down of dynamics upon cooling over a much broader temperature range than is currently assumed

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.

Memetic Multilevel Hypergraph Partitioning

Hypergraph partitioning has a wide range of important applications such as VLSI design or scientific computing. With focus on solution quality, we develop the first multilevel memetic algorithm to tackle the problem. Key components of our contribution are new effective multilevel recombination and mutation operations that provide a large amount of diversity. We perform a wide range of experiments on a benchmark set containing instances from application areas such VLSI, SAT solving, social networks, and scientific computing. Compared to the state-of-the-art hypergraph partitioning tools hMetis, PaToH, and KaHyPar, our new algorithm computes the best result on almost all instances

Gold-plated processes at photon colliders

We review the most important topics and objectives of the physics program of the gamma-gamma, gamma-electron collider (photon collider) option for an e+e- linear collider.Comment: 36 pages, Latex, 11 figures(ps,eps), Talk at Intern. Workshop on High Energy Photon Colliders; June 14-17, 2000, DESY, Hamburg, Germany; to be published in Nucl. Instr. and Methods

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

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

Griffiths singularities in the two dimensional diluted Ising model

We study numerically the probability distribution of the Yang-Lee zeroes inside the Griffiths phase for the two dimensional site diluted Ising model and we check that the shape of this distribution is that predicted in previous analytical works. By studying the finite size scaling of the averaged smallest zero at the phase transition we extract, for two values of the dilution, the anomalous dimension, $\eta$, which agrees very well with the previous estimated values.Comment: 11 pages and 4 figures, some minor changes in Fig. 4, available at http://chimera.roma1.infn.it/index_papers_complex.htm

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.