Adatom dynamics and diffusion in a model of O/W(110)

We consider adatom dynamics and diffusion in a lattice-gas model of the O/W(110) system under conditions where the adatom interaction effects are important. In particular, we study the behavior of the tracer and collective diffusion coefficients as a function of temperature when crossing over from the high-temperature disordered phase to a low-temperature symmetry broken phase. To this end, we utilize a combined analytical and numerical approach based on the recently developed dynamical mean field theory (DMF) in addition to conventional Monte Carlo simulations. In the case studied here, the origin of the strong temperature dependence of the effective activation barrier ${E}_{A}^{D}$ close …

Dynamical mean field theory: an efficient method to study surface diffusion coefficients

Abstract We test the accuracy of the dynamical mean field theory (DMF) developed recently for the collective and tracer diffusion coefficients D C and D T , respectively, by Monte Carlo simulations of two very strongly interacting model systems. The deviation of the DMF results from the true hydrodynamic diffusion coefficients is a measure of memory effects, which are not fully accounted for in DMF. In the cases studied here, DMF predicts the behavior of both D C and D T accurately, while the memory effects are found to be most pronounced at low temperatures, and at high coverages and stronger interactions. Nevertheless, the computational cost of DMF is just a fraction of what is needed for…

Efficient protocol for qubit initialization with a tunable environment

We propose an efficient qubit initialization protocol based on a dissipative environment that can be dynamically adjusted. Here the qubit is coupled to a thermal bath through a tunable harmonic oscillator. On-demand initialization is achieved by sweeping the oscillator rapidly into resonance with the qubit. This resonant coupling with the engineered environment induces fast relaxation to the ground state of the system, and a consecutive rapid sweep back to off resonance guarantees weak excess dissipation during quantum computations. We solve the corresponding quantum dynamics using a Markovian master equation for the reduced density operator of the qubit-bath system. This allows us to optim…

Non-Arrhenius Behavior of Surface Diffusion Near a Phase Transition Boundary

We study the non-Arrhenius behavior of surface diffusion near the second-order phase transition boundary of an adsorbate layer. In contrast to expectations based on macroscopic thermodynamic effects, we show that this behavior can be related to the average microscopic jump rate which in turn is determined by the waiting-time distribution W(t) of single-particle jumps at short times. At long times, W(t) yields a barrier that corresponds to the rate-limiting step in diffusion. The microscopic information in W(t) should be accessible by STM measurements.

Kinetic Roughening in Slow Combustion of Paper

Results of experiments on the dynamics and kinetic roughening of one-dimensional slow-combustion fronts in three grades of paper are reported. Extensive averaging of the data allows a detailed analysis of the spatial and temporal development of the interface fluctuations. The asymptotic scaling properties, on long length and time scales, are well described by the Kardar-Parisi-Zhang (KPZ) equation with short-range, uncorrelated noise. To obtain a more detailed picture of the strong-coupling fixed point, characteristic of the KPZ universality class, universal amplitude ratios, and the universal coupling constant are computed from the data and found to be in good agreement with theory. Below …

Comment on “Finite-size scaling behavior of the tracer surface diffusion coefficient near a second-order phase transition” by F. Nieto et al.

Kardar–Parisi–Zhang scaling in kinetic roughening of fire fronts

Abstract We show that the roughening of fire fronts in slow combustion of paper [7] follows the scaling predictions of the Kardar–Parisi–Zhang equation with thermal noise. By improved experimental accuracy it is now possible to observe the short-time and short-range correlations of the interfaces. These do not adhere to any standard picture, and in particular, do not seem to be related to any of the existing models of front propagation in the presence of quenched disorder.

Memory effects and coverage dependence of surface diffusion in a model adsorption system

We study the coverage dependence of surface diffusion coefficients for a strongly interacting adsorption system O/W(110) via Monte Carlo simulations of a lattice-gas model. In particular, we consider the nature and emergence of memory effects as contained in the corresponding correlation factors in tracer and collective diffusion. We show that memory effects can be very pronounced deep inside the ordered phases and in regions close to first and second order phase transition boundaries. Particular attention is paid to the details of the time dependence of memory effects. The memory effect in tracer diffusion is found to decay following a power law after an initial transient period. This beha…

Comment on “Surface diffusion near the points corresponding to continuous phase transitions” [J. Chem. Phys. 109, 3197 (1998)]

It is well known that unlike static equilibrium properties, kinetic quantities in Monte Carlo simulations are very sensitive to the details of the algorithm used for the microscopic transition rates. This is particularly true near the critical region where fluctuations are pronounced. We demonstrate that when diffusion of oxygen adatoms near the order–disorder transition of a lattice-gas model of the O/W(110) model system is studied, the transition rates must be chosen carefully. In particular, we show that the choice by Uebing and Zhdanov [J. Chem. Phys. 109, 3197 (1998)] is inappropriate for the study of critical effects in diffusion.

Memory expansion for diffusion coefficients

We present a memory expansion for macroscopic transport coefficients such as the collective and tracer diffusion coefficients ${D}_{C}$ and ${D}_{T},$ respectively. The successive terms in this expansion for ${D}_{C}$ describe rapidly decaying memory effects of the center-of-mass motion, leading to fast convergence when evaluated numerically. For ${D}_{T},$ one obtains an expansion of similar form that contains terms describing memory effects in single-particle motion. As an example we evaluate ${D}_{C}$ and ${D}_{T}$ for three strongly interacting surface systems through Monte Carlo simulations, and for a simple model diffusion system via molecular dynamics calculations. We show that the n…

Scaling and Noise in Slow Combustion of Paper

We present results of high resolution experiments on kinetic roughening of slow combustion fronts in paper, focusing on short length and time scales. Using three different grades of paper, we find that the combustion fronts show apparent spatial and temporal multiscaling at short scales. The scaling exponents decrease as a function of the order of the corresponding correlation functions. The noise affecting the fronts reveals short range temporal and spatial correlations, and non-Gaussian noise amplitudes. Our results imply that the overall behavior of slow combustion fronts cannot be explained by standard theories of kinetic roughening. Peer reviewed

A dynamical mean field theory for the study of surface diffusion constants

We present a combined analytical and numerical approach based on the Mori projection operator formalism and Monte Carlo simulations to study surface diffusion within the lattice-gas model. In the present theory, the average jump rate and the susceptibility factor appearing are evaluated through Monte Carlo simulations, while the memory functions are approximated by the known results for a Langmuir gas model. This leads to a dynamical mean field theory (DMF) for collective diffusion, while approximate correlation effects beyond DMF are included for tracer diffusion. We apply our formalism to three very different strongly interacting systems and compare the results of the new approach with th…

Effect of kinks and concerted diffusion mechanisms on mass transport and growth on stepped metal surfaces

Abstract We study the effect of kinks and concerted atomic mechanisms on diffusion processes relevant to metal-on-metal homoepitaxy on fcc metal surfaces vicinal to the fcc (100) direction. First, we carry out extensive finite-temperature molecular dynamics simulations based on the effective medium theory to search for diffusion mechanisms that dominate the mass transport perpendicular and parallel to step edges. Then, the energetics of these processes are studied by ground state calculations. Our results show that kinks play an important role for diffusion both across and along step edges. In particular, the combined effect of kinks and concerted exchange is found to be able to remove loca…

Island Diffusion on Metal fcc (100) Surfaces

We present Monte Carlo simulations for the size and temperature dependence of the diffusion coefficient of adatom islands on the Cu(100) surface. We show that the scaling exponent for the size dependence is not a constant but a decreasing function of the island size and approaches unity for very large islands. This is due to a crossover from periphery dominated mass transport to a regime where vacancies diffuse inside the island. The effective scaling exponents are in good agreement with theory and experiments.

Growth, percolation, and correlations in disordered fiber networks

This paper studies growth, percolation, and correlations in disordered fiber networks. We start by introducing a 2D continuum deposition model with effective fiber-fiber interactions represented by a parameter $p$ which controls the degree of clustering. For $p=1$, the deposited network is uniformly random, while for $p=0$ only a single connected cluster can grow. For $p=0$, we first derive the growth law for the average size of the cluster as well as a formula for its mass density profile. For $p>0$, we carry out extensive simulations on fibers, and also needles and disks to study the dependence of the percolation threshold on $p$. We also derive a mean-field theory for the threshold ne…

Adatom Island Diffusion on Metal Fcc(100) Surfaces

We study the energetics and atomic mechanisms of diffusion of adatom islands on fcc(100) metal surfaces. For small islands, we perform detailed microscopic calculations using semi-empirical embedded-atom model and glue potentials in the case of Cu and Al, respectively. Combining systematic saddle-point search methods and molecular statics simulations allows us to find all the relevant transition paths for island motion. In particular, we demonstrate that there are novel many-body mechanisms such as internal row shearing which can, in some cases, control the island dynamics. Next, we show how using the master equation formalism, diffusion coefficients for small islands up to about five atoms…