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T. Ala-Nissila

Publications and source records attributed to T. Ala-Nissila.

At least 73 records · Page 4Linked to original sources
arXiv2002

Minimum energy paths for dislocation nucleation in strained epitaxial layers

We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to incoherent states for different transition paths are determined using saddle point search based on a combination of repulsive potential minimization and the Nudged Elastic Band method. The minimum energy barrier leading to a final state with a single misfit dislocation nucleation is determined. A strong tensile-compressive asymmetry is observed. This asymmetry can be understood in terms of the qualitatively different transition paths for the tensile and compressive strains.

cond-mat.mtrl-sci↗
arXiv2002

Energetics and Vibrational States for Hydrogen on Pt(111)

We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional adiabatic potential energy surface obtained from first principles calculations. For coverages less than three quarters of a monolayer, the observed experimental high-resolution electron peaks at 31 and 68meV are in excellent agreement with the theoretical transitions between selected bands. Our results convincingly demonstrate the need to go beyond the local harmonic oscillator picture to understand the dynamics of this system.

cond-mat.stat-mech↗
arXiv2002

Morphology of ledge patterns during step flow growth of metal surfaces vicinal to fcc(001)

The morphological development of step edge patterns in the presence of meandering instability during step flow growth is studied by simulations and numerical integration of a continuum model. It is demonstrated that the kink Ehrlich-Schwoebel barrier responsible for the instability leads to an invariant shape of the step profiles. The step morphologies change with increasing coverage from a somewhat triangular shape to a more flat, invariant steady state form. The average pattern shape extracted from the simulations is shown to be in good agreement with that obtained from numerical integration of the continuum theory.

cond-mat.mtrl-sci↗
arXiv2001

Meandering instability of curved step edges on growth of a crystalline cone

We study the meandering instability during growth of an isolated nanostructure, a crystalline cone, consisting of concentric circular steps. The onset of the instability is studied analytically within the framework of the standard Burton-Cabrera-Frank model, which is applied to describe step flow growth in circular geometry. We derive the correction to the most unstable wavelength and show that in general it depends on the curvature in a complicated way. Only in the asymptotic limit where the curvature approaches zero the results are shown to reduce to the rectangular case. The results obtained here are of importance in estimating growth regimes for stable nanostructures against step meandering.

cond-mat.mtrl-sci↗
arXiv2001

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 the spatial and temporal scales at which a cross-over takes place to the standard KPZ behavior, the fronts display higher apparent exponents and apparent multiscaling. In this regime the interface velocities are spatially and temporally correlated, and the distribution of the magnitudes of the effective noise has a power-law tail. The relation of the observed short-range behavior and the noise as determined from the local velocity fluctuations is discussed.

cond-mat.stat-mech↗
arXiv2001

Instability and wavelength selection during step flow growth of metal surfaces vicinal to fcc(001)

We study the onset and development of ledge instabilities during growth of vicinal metal surfaces using kinetic Monte Carlo simulations. We observe the formation of periodic patterns at [110] close packed step edges on surfaces vicinal to fcc(001) under realistic molecular beam epitaxy conditions. The corresponding wavelength and its temperature dependence are studied by monitoring the autocorrelation function for step edge position. Simulations suggest that the ledge instability on fcc(1,1,m) vicinal surfaces is controlled by the strong kink Ehrlich-Schwoebel barrier, with the wavelength determined by dimer nucleation at the step edge. Our results are in agreement with recent continuum theoretical predictions, and experiments on Cu(1,1,17) vicinal surfaces.

cond-mat↗
arXiv2001

Quantum Diffusion of H/Ni(111) through the Monte Carlo Wave Function Formalism

We consider a quantum system coupled to a dissipative background with many degrees of freedom using the Monte Carlo Wave Function method. Instead of dealing with a density matrix which can be very high-dimensional, the method consists of integrating a stochastic Schrodinger equation with a non-hermitian damping term in the evolution operator, and with random quantum jumps. The method is applied to the diffusion of hydrogen on the Ni(111) surface below 100 K. We show that the recent experimental diffusion data for this system can be understood through an interband activation process, followed by quantum tunnelling.

quant-ph↗
arXiv2000

Conserved Dynamics and Interface Roughening in Spontaneous Imbibition : A Phase Field Model

The propagation and roughening of a fluid-gas interface through a disordered medium in the case of capillary driven spontaneous imbibition is considered. The system is described by a conserved (model B) phase-field model, with the structure of the disordered medium appearing as a quenched random field $α({\bf x})$. The flow of liquid into the medium is obtained by imposing a non-equilibrium boundary condition on the chemical potential, which reproduces Washburn's equation $H \sim t^{1/2}$ for the slowing down motion of the average interface position $H$. The interface is found to be superrough, with global roughness exponent $χ\approx 1.25$, indicating anomalous scaling. The spatial extent of the roughness is determined by a length scale $ξ_{\times} \sim H^{1/2}$ arising from the conservation law. The interface advances by avalanche motion, which causes temporal multiscaling and qualitatively reproduces the experimental results of Horv\a'ath and Stanley [Phys. Rev. E {\bf 52} 5166 (1995)] on the temporal scaling of the interface.

cond-mat.dis-nn↗
arXiv2000

Anomalous Sliding Friction and Peak Effect near the Flux Lattice Melting Transition

Recent experiments have revealed a giant "peak effect" in ultrapure high $T_c$ superconductors. Moreover, the new data show that the peak effect coincides exactly with the melting transition of the underlying flux lattice. In this work, we show using dynamical scaling arguments that the friction due to the pinning centers acting on the flux lattice develops a singularity near a continuous phase transition and can diverge for many systems. The magnitude of the nonlinear sliding friction of the flux lattice scales with this atomistic friction. Thus, the nonlinear conductance should diverge for a true continuous transition in the flux lattice or peak at a weakly first order transition or for systems of finite size.

cond-mat.supr-con↗
arXiv1999

Liquid Conservation and Non-local Interface Dynamics in Imbibition

The propagation and roughening of a liquid-gas interface moving through a disordered medium under the influence of capillary forces is considered. The system is described by a phase-field model with conserved dynamics and spatial disorder is introduced through a quenched random field. Liquid conservation leads to slowing down of the average interface position H and imposes an intrinsic correlation length ξ_\times \sim H^{1/2} on the spatial fluctuations of the interface. The interface is statistically self affine in space, with global roughness exponent χ\simeq 1.25 and exhibits anomalous scaling.

cond-mat.stat-mech↗
arXiv1999

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.

cond-mat.mtrl-sci↗
arXiv1998

Dynamics of Chainlike Molecules on Surfaces

We consider the diffusion and spreading of chainlike molecules on solid surfaces. We first show that the steep spherical cap shape density profiles, observed in some submonolayer experiments on spreading polymer films, imply that the collective diffusion coefficient $D_C(θ)$ must be an increasing function of the surface coverage $θ$ for small and intermediate coverages. Through simulations of a discrete model of interacting chainlike molecules, we demonstrate that this is caused by an entropy-induced repulsive interaction. Excellent agreement is found between experimental and numerically obtained density profiles in this case, demonstrating that steep submonolayer film edges naturally arise due to the diffusive properties of chainlike molecules. When the entropic repulsion dominates over interchain attractions, $D_C(θ)$ first increases as a function of $θ$ but then eventually approaches zero for $θ\to 1$. The maximum value of $D_C(θ)$ decreases for increasing attractive interactions, leading to density profiles that are in between spherical cap and Gaussian shapes. We also develop an analytic mean field approach to explain the diffusive behavior of chainlike molecules. The thermodynamic factor in $D_C(θ)$ is evaluated using effective free energy arguments, and the chain mobility is calculated numerically using the recently developed dynamic mean field theory. Good agreement is obtained between theory and simulations.

cond-mat.soft↗
arXiv1998

Dynamics of driven interfaces near isotropic percolation transition

We consider the dynamics and kinetic roughening of interfaces embedded in uniformly random media near percolation treshold. In particular, we study simple discrete ``forest fire'' lattice models through Monte Carlo simulations in two and three spatial dimensions. An interface generated in the models is found to display complex behavior. Away from the percolation transition, the interface is self-affine with asymptotic dynamics consistent with the Kardar-Parisi-Zhang universality class. However, in the vicinity of the percolation transition, there is a different behavior at earlier times. By scaling arguments we show that the global scaling exponents associated with the kinetic roughening of the interface can be obtained from the properties of the underlying percolation cluster. Our numerical results are in good agreement with theory. However, we demonstrate that at the depinning transition, the interface as defined in the models is no longer self-affine. Finally, we compare these results to those obtained from a more realistic reaction-diffusion model of slow combustion.

cond-mat.stat-mech↗
arXiv1998

A Simple Model for Anisotropic Step Growth

We consider a simple model for the growth of isolated steps on a vicinal crystal surface. It incorporates diffusion and drift of adatoms on the terrace, and strong step and kink edge barriers. Using a combination of analytic methods and Monte Carlo simulations, we study the morphology of growing steps in detail. In particular, under typical Molecular Beam Epitaxy conditions the step morphology is linearly unstable in the model and develops fingers separated by deep cracks. The vertical roughness of the step grows linearly in time, while horizontally the fingers coarsen proportional to $t^{0.33}$. We develop scaling arguments to study the saturation of the ledge morphology for a finite width and length of the terrace.

cond-mat.mtrl-sci↗
arXiv1997

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.

cond-mat.soft↗
arXiv1997

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 those of usual Monte Carlo simulations. We find that the combined approach works very well for collective diffusion, whereas for tracer diffusion the influence of interactions on the memory effects is more prominent.

cond-mat.soft↗
arXiv1996

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 near $p=0$ and $p=1$ and find good qualitative agreement with the simulations. The fiber networks produced by the model display nontrivial density correlations for $p<1$. We study these by deriving an approximate expression for the pair distribution function of the model that reduces to the exactly known case of a uniformly random network. We also show that the two-point mass density correlation function of the model has a nontrivial form, and discuss our results in view of recent experimental data on mass density correlations in paper sheets.

cond-mat.stat-mech↗