Monte-Carlo analysis of tracer diffusion mechanisms in YBa2Cu3O6+c

A method for estimating, via the Monte-Carlo simulation, the most often realized diffusion mechanisms in 2D ordered structures is presented. Taking as an example the diffusion of oxygen ions in high temperature superconductor we propose several diffusion mechanisms and show to what extent they depend on the temperature and concentration of the diffusing particles. Our results are compared with the ones proposed earlier on the basis of energy arguments. We find also additional trajectories, different from those earlier reported in that system. Received 9 November 1998     

Diffusion of adsorbates on random alloy surfaces

In this work the diffusion of non-interacting adsorbates on a random AB alloy surface is considered. For this purpose a simple cubic (sc), body-centered cubic (bcc) or face-centered cubic (fcc) auxiliary metal lattice is introduced. The auxiliary lattice is truncated parallel to its (100) plane in such a way that the fourfold hollow positions of the metal surface form a regular net of adsorption sites with square symmetry. The adsorption energy of each adsorption site is determined by its own environment, i.e. by the numbers of direct A or B neighbors. The Monte-Carlo method has been utilized to simulate surface diffusion of adsorbates on such energetically heterogeneous alloy surfaces and to calculate the tracer, jump and chemical diffusion coefficients. The chemical diffusion coefficient was calculated via two different approaches: the fluctuation and the Kubo-Green method. The influence of energetical heterogeneities on the surface diffusion is largely pronounced at low temperatures and low surface coverages, where most of the adatoms are trapped by deep adsorption sites. It was found that at low temperatures the sequential occupation of the different types of adsorption sites can be observed. Received: 24 October 1997 / Accepted: 17 December 1997     

Growth velocity and the topography of Ni-Zn binary alloy electrodeposits

We show that the electrodeposition of Ni-Zn alloys at the lowest growth velocities, v < 0.5μm/s, exclusively proceeds from an abnormal co-deposition phenomenon. The growth process in this v region greatly depends on the initial [Co²⁺] concentration of the film deposition bath. A theoretical approach of this process including the role of the saturation surface roughness of the alloy, , leads to an estimation of the transport properties of the ad-atoms involved during the deposit formation. Their surface diffusion coefficient varying between 1.76×10^-10 and 2.40×10^-8 cm^-2/s exhibits a minimal value, D _s = 2.10×10^-10 cm^-2/s located between v = 0.17 and 0.35μm/s. The spatial scaling analysis of the local roughness, σ, examined according to the power-law σ≈L ^α reveals that the resulting roughness exponents concurs with the Kardar-Parisi-Zhang dynamics including the restricted surface diffusion. Two main v regions leads to different fractal textural features of the alloy film surface. Below 0.10 μm/s, the roughness exponent obtained is α≈ 0.6, depicting a limited ad-atom mobility. Over v = 0.30μm/s, this exponent stabilises at α≈ 0.82, indicating an increase of the surface diffusion. Received 16 August 2000 and Received in final form 20 June 2001     

Island distance in one-dimensional epitaxial growth

The typical island distance in submonolayer epitaxial growth depends on the growth conditions via an exponent . This exponent is known to depend on the substrate dimensionality, the dimension of the islands, and the size i^* of the critical nucleus for island formation. In this paper we study the dependence of on i^* in one-dimensional epitaxial growth. We derive that for and confirm this result by computer simulations. Received: 26 May 1998 / Accepted: 23 June 1998     

Noise-assisted mound coarsening in epitaxial growth

Two types of mechanisms are proposed for mound coarsening during unstable epitaxial growth: stochastic, due to deposition noise, and deterministic, due to mass currents driven by surface energy differences. Both yield the relation H=(RWL)² between the typical mound height W, mound size L, and the film thickness H. An analysis of simulations and experimental data shows that the parameter R saturates to a value which discriminates sharply between stochastic () and deterministic () coarsening. We derive a scaling relation between the coarsening exponent 1/z and the mound-height exponent which, for a saturated mound slope, yields . Received: 11 November 1997 / Revised in final form: 28 November 1997 / Accepted: 28 November 1997     

Logarithmic islanding in submonolayer epitaxial growth

We investigate submonolayer epitaxial growth with a fixed monomer flux and irreversible aggregation of adatom islands due to an effective island diffusion, with a diffusivity for an mass k island proportional to . For , there is a steady state, while for , continuously evolving logarithmic islanding occurs in which the island density grows extremely slowly, as . In the latter regime, the island size distribution exhibits complex, but universal, multiple-scale mass dependence which we account for theoretically. Received: 3 June 1998 / Accepted: 13 July 1998     

Sisyphus cooling of rubidium atoms on the line: The role of the neighbouring transitions

We study one-dimensional Sisyphus cooling on the transition of ⁸⁷ Rb atoms in the electric field created by two counter-propagating linearly polarized laser beams with an angle of between the polarization directions. The neighbouring F '=0 and F '=2 excited states are found to play an important role in the cooling mechanism, e.g., by inhibiting a significant population of the velocity-selective dark state. Our experimental data, such as temperatures and probe absorption coefficients, agree well with the results of quantum Monte-Carlo wavefunction simulations. Received 26 November 1998 and Received in final form 20 April 1999     

Numerical study of local and global persistence in directed percolation

The local persistence probability P _l (t) that a site never becomes active up to time t, and the global persistence probability P _g (t) that the deviation of the global density from its mean value does not change its sign up to time t are studied in a (1+1)-dimensional directed percolation process by Monte-Carlo simulations. At criticality, starting from random initial conditions, P _l (t) decays algebraically with the exponent . The value is found to be independent of the initial density and the microscopic details of the dynamics, suggesting is an universal exponent. The global persistence exponent is found to be equal or larger than . This contrasts with previously known cases where . It is shown that in the special case of directed-bond percolation, P _l (t) can be related to a certain return probability of a directed percolation process with an active source (wet wall). Received: 15 December 1997 / Revised: 6 April 1998 / Accepted: 29 May 1998     

Influence of hydrodynamics on the dynamics of a homopolymer

We present an analytical approach of the dynamics of a polymer when it is quenched from a solvent into a good or bad solvent. The dynamics is studied by means of a Langevin equation, first in the absence of hydrodynamic effect, then taking into account the hydrodynamic interactions with the solvent. The variation of the radius of gyration is studied as a function of time. In both cases, for the first stage of collapse or swelling, the evolution is described by a power law with a characteristic time proportional to N ^4/3 (N), where N is the number of monomers, without (with) hydrodynamic interactions. At larger times, scaling laws are derived for the diffusive relaxation time. Received: 10 March 1998 / Received in final form: 15 September 1998 / Accepted: 25 September 1998     

Induced ferrielectricity in antiferroelectric liquid crystals

The behaviour of the antiferroelectric SmC_A liquid crystal phase under applied electric field is discussed theoretically. The phase diagram involving the SmA, SmC_A and SmC _A ^* phases is worked out and shown to exhibit a Lifshitz critical point. The deformation of the bilayer structures induced by the field transforms the SmC_A phases into a ferrielectric phase whose specific configuration is described. Received: 23 October 1997 / Revised: 8 April 1998 / Accepted: 14 July 1998     

First and second order transition in frustrated XY systems

The nature of the phase transition for the XY stacked triangular antiferromagnet (STA) is a controversial subject at present. The field theoretical renormalization group (RG) in three dimensions predicts a first order transition. This prediction disagrees with Monte-Carlo (MC) simulations which favor a new universality class or a tricritical transition. We simulate by the Monte-Carlo method two models derived from the STA by imposing the constraint of local rigidity which should have the same critical behavior as the original model. A strong first order transition is found. Following Zumbach we analyze the second order transition observed in MC studies as due to a fixed point in the complex plane. We review the experimental results in order to clarify the critical behavior observed. Received: 18 February 1998 / Revised: 24 April 1998 / Accepted: 30 April 1998     

Free energy of semiflexible polymers and structure of interfaces

The free energy of semiflexible polymers is calculated as a functional of the compositional scalar order parameter and the orientational order parameter of second-rank tensor S_ij on the basis of a microscopic model of wormlike chains with variable segment lengths. We use a density functional theory and a gradient expansion to evaluate the entropic part of the free energy, which is given in a power series of .The interaction term of the free energy is derived with a random phase approximation. For the rigid rod limit, the nematic-isotropic transition point is given by , N and w being the degree of polymerization and the anisotropic interaction parameter, respectively, and the degree of ordering at the transition point is 0.33448. We also find that the contour length of polymer chains becomes larger in a nematic phase than in an isotropic phase. Interface profiles are obtained numerically for some typical cases. In the neighborhood of isotropic-isotropic interfaces, polymer chains tend to align parallel to the interface on the polymer-rich side and perpendicular on the poor side. When an isotropic region and a nematic region coexist, orientational order parallel to the interface is preferred in the nematic region. Received: 28 May 1998 / Revised: 12 August 1998 / Accepted: 8 September 1998     

Branched crystal morphology of linear polyethylene crystallized in a two-dimensional diffusion-controlled growth field

The branched crystal morphology of linear polyethylene formed at various temperatures from thin films has been studied by atomic-force microscopy (AFM), transmission electron microscopy (TEM), electron diffraction (ED) pattern and polymer decoration technique. Two types of branched patterns, i.e. dendrite and seaweed patterns, have been visualized. The fractal dimension d _f = 1.65 of both dendrite and some of seaweed patterns was obtained by using the box-counting method, although most of the seaweed patterns are compact. Selected-area ED patterns indicate that the fold stems tilt about 34.5^° around the b-axis and polymer decoration patterns show that the chain folding direction and regularity in two (200) regions are quite different from each other. Because of chain tilting, branched crystals show three striking features: 1) the lamella-like branches show two (200) regions with different thickness; 2) the crystals usually bend towards the thin region; 3) the thick region grows faster by developing branches, thus branches usually occur outside the thick region. The branched patterns show a characteristic width w, which gives a linear relationship with the crystallization temperature on a semilogarithmic plot. Received 15 March 2002 and Received in final form 29 April 2002     

Curvature autocorrelations in domain growth dynamics

We show how the interface curvature autocorrelation function (ICAF) and associated structure factor (ICSF), of relevance in non-equilibrium pattern-formation problems where sharp interfaces are present, provide new and interesting information on domain structure, as yet not visible via the order-parameter structure factor (OPSF). This is done by discussing numerical simulations of model A (non-conserved relaxational phase-ordering kinetics) in two-dimensional systems. The ICAF is Gaussian over short distances and exhibits dynamical scaling and t ^1/2 power-law growth. We use it to show what the typical length-scale in the model A dynamics corresponds to physically and how it can be obtained uniquely, rather than simply within a multiplicative constant. Experimental methods to measure the ICAF and/or ICSF are still needed at this point. Received 22 April 1998     

Mechanisms of CVD diamond nucleation and growth on mechanically scratched Si(100) surfaces

The diamond nucleation has been studied on scratched Si(100) both by surface analyses (XPS, AES, ELS) and microstructural probes (AFM, SEM). Two pathways for diamond formation and growth are detected: A seeding pathway occurs by direct growth from part of diamond seeds left by the mechanical pretreatment. Not all of these seeds however are prone to diamond growth as they can be either dissolved or carburized. A nucleation pathway occurs through a stepwise process including the formation of extrinsic (pretreatment) or intrinsic (in situ) nucleation sites, followed by formation of carbon-based precursors. It is believed that nucleation sites could be either grooves of scratching lines or protrusions produced by etching-redeposition. The size of these protrusions is not larger than 100 nm. On top of these protrusions as well as on the bare substrate, a thin layer of silicon carbide rapidly forms and DLC carbon likely. This complex process on top of protrusions may constitute carbon-based embryos for further diamond nucleation. Received 21 December 1998     

Structure and size distribution of percolating clusters. Comparison with gelling systems

Dynamic properties of Brownian particles immersed in a periodic potential with two barriers V₁ and V₂ (symmetric bistable potential) are studied by using the Fokker-Planck equation which we solve numerically by the matrix continued fraction method. This study will therefore serve to demonstrate the influence of this form of potential, which is of great interest for superionic conductors and for many other solid systems, on the diffusion process. Thus, we have calculated the full width at half maximum (FWHM) ) of the quasi-elastic line of the dynamic structure factor, for a large range of values of the wave-vectors q. Our results show clearly that, by varying the ratio of the barriers strictly between and 1, the Fokker-Planck equation describes a diffusive process which has some characteristic of jump and liquid-like regimes. While in the limit cases, i.e. when tends to or 1, the diffusion process can be described only by a simple jump motion. However, the jump-lengths corresponding to each limit case are not equal. In general the change of the ratio is found to have a significant effect on the character of the diffusive motion. We have also performed Fokker-Planck dynamics calculations of the diffusion coefficient in a bistable potential. We have found a good agreement between numerical calculations and analytical approximation results obtained in the high friction limit. Received 25 May 1998 and Received in final form 15 November 1998     

Asymptotic analysis of wall modes in a flexible tube

The stability of wall modes in a flexible tube of radius R surrounded by a viscoelastic material in the region R < r < H R in the high Reynolds number limit is studied using asymptotic techniques. The fluid is a Newtonian fluid, while the wall material is modeled as an incompressible visco-elastic solid. In the limit of high Reynolds number, the vorticity of the wall modes is confined to a region of thickness in the fluid near the wall of the tube, where the small parameter , and the Reynolds number is , and are the fluid density and viscosity, and V is the maximum fluid velocity. The regime is considered in the asymptotic analysis, where G is the shear modulus of the wall material. In this limit, the ratio of the normal stress and normal displacement in the wall, , is only a function of H and scaled wave number . There are multiple solutions for the growth rate which depend on the parameter .In the limit , which is equivalent to using a zero normal stress boundary condition for the fluid, all the roots have negative real parts, indicating that the wall modes are stable. In the limit , which corresponds to the flow in a rigid tube, the stable roots of previous studies on the flow in a rigid tube are recovered. In addition, there is one root in the limit which does not reduce to any of the rigid tube solutions determined previously. The decay rate of this solution decreases proportional to in the limit , and the frequency increases proportional to . Received: 5 November 1997 / Revised: 10 March 1998 / Accepted: 29 April 1998     

Transition probabilities of forbidden lines in Pb I

Multiconfiguration Dirac-Fock as well as semiempirical calculations of decay rates of forbidden transitions within the ground 6s ² 6p ² configuration of neutral lead are reported and compared with relativistic Hartree-Fock results as well as with available experimental data. Received: 15 July 1998 / Received in final form: 15 October 1998     

Classical dynamical simulation of spontaneous alloying

“Spontaneous alloying” observed by Yasuda, Mori et al. for metallic small clusters is simulated using classical Hamiltonian dynamics. Very rapid alloying occurs homogeneously and cooperatively starting from the solid phase of the cluster if the heat of solution is negative and the size of cluster is less than a critical size. Analysis of 2D models reveals that the alloying rate obeys an Arrhenius-type law, which predicts the alloying time much less than second at room temperature. Evidences manifesting that the spontaneous alloying proceeds in the solid phase without melting are also presented. The simulation reproduces the essential features of the experiments. Received: 2 March 1998 / Revised: 21 May 1998 / Accepted: 28 May 1998