Universal Scaling in the Aging of the Strong Glass Former SiO2_2

We show that the aging dynamics of a strong glass former displays a strikingly simple scaling behavior, connecting the average dynamics with its fluctuations, namely the dynamical heterogeneities. We perform molecular dynamics simulations of SiO$_2$ with BKS interactions, quenching the system from high to low temperature, and study the evolution of the system as a function of the waiting time $t_{\rm w}$ measured from the instant of the quench. We find that both the aging behavior of the dynamic susceptibility $\chi_4$ and the aging behavior of the probability distribution $P(f_{{\rm s},{\mathbf r}})$ of the local incoherent intermediate scattering function $f_{{\rm s},{\mathbf r}}$ can be described by simple scaling forms in terms of the global incoherent intermediate scattering function $C$. The scaling forms are the same that have been found to describe the aging of several fragile glass formers and that, in the case of $P(f_{{\rm s},{\mathbf r}})$, have been also predicted theoretically. A thorough study of the length scales involved highlights the importance of intermediate length scales. We also analyze directly the scaling dependence on particle type and on wavevector $q$, and find that both the average and the fluctuations of the slow aging dynamics are controlled by a unique aging clock, which is not only independent of the wavevector $q$, but is the same for O and Si atoms.Comment: 13 pages, 21 figures (postscript

Single-Species Three-Particle Reactions in One Dimension

Renormalization group calculations for fluctuation-dominated reaction-diffusion systems are generally in agreement with simulations and exact solutions. However, simulations of the single-species reactions 3A->(0,A,2A) at their upper critical dimension d_c=1 have found asymptotic densities argued to be inconsistent with renormalization group predictions. We show that this discrepancy is resolved by inclusion of the leading corrections to scaling, which we derive explicitly and show to be universal, a property not shared by the A+A->(0,A) reactions. Finally, we demonstrate that two previous Smoluchowski approaches to this problem reduce, with various corrections, to a single theory which yields, surprisingly, the same asymptotic density as the renormalization group.Comment: 8 pages, 5 figs, minor correction

Aging to Equilibrium Dynamics of SiO2

Molecular dynamics computer simulations are used to study the aging dynamics of SiO2 (modeled by the BKS model). Starting from fully equilibrated configurations at high temperatures T_i =5000K/3760K the system is quenched to lower temperatures T_f=2500K, 2750K, 3000K, 3250K and observed after a waiting time t_w. Since the simulation runs are long enough to reach equilibrium at T_f, we are able to study the transition from out-of-equilibrium to equilibrium dynamics. We present results for the partial structure factors, for the generalized incoherent intermediate scattering function C_q(t_w, t_w+t), and for the mean square displacement msd(t_w,t_w+t). We conclude that there are three different t_w regions: (I) At very short waiting times, C_q(t_w, t_w+t) decays very fast without forming a plateau. Similarly msd(t_w,t_w+t) increases without forming a plateau. (II) With increasing t_w a plateau develops in C_q(t_w, t_w+t) and msd(t_w,t_w+t). For intermediate waiting times the plateau height is independent of t_w and T_i. Time superposition applies, i.e. C_q=C_q(t/t_r) where t_r=t_r(t_w) is a waiting time dependent decay time. Furthermore C_q=C(q,t_w,t_w+t) scales as C_q=C(q,z(t_w,t) where z is a function of t_w and t only, i.e. independent of q. (III) At large t_w the system reaches equilibrium, i.e. C_q(t_w,t_w+t) and msd(t_w,t_w+t) are independent of t_w and T_i. For C_q(t_w,t_w+t) we find that the time superposition of intermediate waiting times (II) includes the equilibrium curve (III).Comment: 9 pages, 11 figures, submission to PR

Fully Frustrated Ising System on a 3D Simple Cubic Lattice: Revisited

Using extensive Monte Carlo simulations, we clarify the critical behaviour of the 3 dimensional simple cubic Ising Fully Frustrated system. We find two transition temperatures and two long range ordered phases. Within the present numerical accuracy, the transition at higher temperature is found to be second order and we have extracted the standard critical exponent using finite size scaling method. On the other hand, the transition at lower temperature is found to be first order. It is argued that entropy plays a major role on determining the low temperature state.Comment: 14 pages 14 figures iop style include

Inequivalence of ensembles in a system with long range interactions

We study the global phase diagram of the infinite range Blume-Emery-Griffiths model both in the canonical and in the microcanonical ensembles. The canonical phase diagram is known to exhibit first order and continuous transition lines separated by a tricritical point. We find that below the tricritical point, when the canonical transition is first order, the phase diagrams of the two ensembles disagree. In this region the microcanonical ensemble exhibits energy ranges with negative specific heat and temperature jumps at transition energies. These results can be extended to weakly decaying nonintegrable interactions.Comment: Revtex, 4 pages with 3 figures, submitted to Phys. Rev. Lett., e-mail [email protected]

The electronic structure of amorphous silica: A numerical study

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates from the liquid state to a glass, thus giving access to glass-like configurations with different degrees of disorder [Phys. Rev. B 54, 15808 (1996)]. The electronic structure is described by a tight-binding Hamiltonian. We study the influence of the degree of disorder on the density of states, the localization properties, the optical absorption, the nature of defects within the mobility gap, and on the fluctuations of the Madelung potential, where the disorder manifests itself most prominently. The experimentally observed mismatch between a photoconductivity threshold of 9 eV and the onset of the optical absorption around 7 eV is interpreted by the picture of eigenstates localized by potential energy fluctuations in a mobility gap of approximately 9 eV and a density of states that exhibits valence and conduction band tails which are, even in the absence of defects, deeply located within the former band gap.Comment: 21 pages of Latex, 5 eps figure

Diffusion and jump-length distribution in liquid and amorphous Cu33_{33}Zr67_{67}

Using molecular dynamics simulation, we calculate the distribution of atomic jum ps in Cu$_{33}$Zr$_{67}$ in the liquid and glassy states. In both states the distribution of jump lengths can be described by a temperature independent exponential of the length and an effective activation energy plus a contribution of elastic displacements at short distances. Upon cooling the contribution of shorter jumps dominates. No indication of an enhanced probability to jump over a nearest neighbor distance was found. We find a smooth transition from flow in the liquid to jumps in the g lass. The correlation factor of the diffusion constant decreases with decreasing temperature, causing a drop of diffusion below the Arrhenius value, despite an apparent Arrhenius law for the jump probability

The Debye-Waller factor of liquid silica: Theory and simulation

We show that the prediction of mode-coupling theory for a model of a network-forming strong glass-former correctly describes the wave-vector dependence of the Debye-Waller factor. To obtain a good description it is important to take into account the triplet correlation function c_3, which we evaluate from a computer simulation. Our results support the possibility that this theory is able to accurately describe the non-ergodicity parameters of simple as well as of network-forming liquids.Comment: 5 pages of Latex, 3 figure

Percolation Threshold, Fisher Exponent, and Shortest Path Exponent for 4 and 5 Dimensions

We develop a method of constructing percolation clusters that allows us to build very large clusters using very little computer memory by limiting the maximum number of sites for which we maintain state information to a number of the order of the number of sites in the largest chemical shell of the cluster being created. The memory required to grow a cluster of mass s is of the order of $s^\theta$ bytes where $\theta$ ranges from 0.4 for 2-dimensional lattices to 0.5 for 6- (or higher)-dimensional lattices. We use this method to estimate $d_{\scriptsize min}$, the exponent relating the minimum path $\ell$ to the Euclidean distance r, for 4D and 5D hypercubic lattices. Analyzing both site and bond percolation, we find $d_{\scriptsize min}=1.607\pm 0.005$ (4D) and $d_{\scriptsize min}=1.812\pm 0.006$ (5D). In order to determine $d_{\scriptsize min}$ to high precision, and without bias, it was necessary to first find precise values for the percolation threshold, $p_c$: $p_c=0.196889\pm 0.000003$ (4D) and $p_c=0.14081\pm 0.00001$ (5D) for site and $p_c=0.160130\pm 0.000003$ (4D) and $p_c=0.118174\pm 0.000004$ (5D) for bond percolation. We also calculate the Fisher exponent, $\tau$, determined in the course of calculating the values of $p_c$: $\tau=2.313\pm 0.003$ (4D) and $\tau=2.412\pm 0.004$ (5D)

Computer investigation of the energy landscape of amorphous silica

The multidimensional topography of the collective potential energy function of a so-called strong glass former (silica) is analyzed by means of classical molecular dynamics calculations. Features qualitatively similar to those of fragile glasses are recovered at high temperatures : in particular an intrinsic characteristic temperature $T_c\simeq 3500$K is evidenced above which the system starts to investigate non-harmonic potential energy basins. It is shown that the anharmonicities are essentially characterized by a roughness appearing in the potential energy valleys explored by the system for temperatures above $T_c$.Comment: 5 pages; accepted for publication in PR