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X-ray diffraction by a crystal in a permanent external electric field : general considerations
(2005)
The variations of X-ray diffraction intensities from a crystal in the presence of a permanent external electric field is modeled analytically using a first-order stationary perturbation theory. The change in a crystal, induced by an external electric field, is separated into two contributions. The first one is related to a pure polarization of an electron subsystem, while the second contribution can be reduced to the displacements of the rigid pseudoatoms from their equilibrium positions. It is shown that a change of the X-ray diffraction intensities mainly originates from the second contribution, while the influence of the pure polarization of a crystal electron subsystem is negligibly small. The quantities restored from an X-ray diffraction experiment in the presence of an external electric field were analyzed in detail in terms of a rigid pseudoatomic model of electron density and harmonic approximation for the atomic thermal motion. Explicit relationships are derived that link the properties of phonon spectra with E-field-induced variations of a structure factor, pseudoatomic displacements and piezoelectric strains. The displacements can be numerically estimated using a model of independent atomic motion if the Debye - Waller factors and pseudoatomic charges are known either from a previous single-crystal X-ray diffraction study or from density functional theory calculations. The above estimations can be used to develop an optimum strategy for a data collection that avoids the measurements of reflections insensitive to the electric-field-induced variations
This paper is devoted to the digital processing of multicomponent seismograms using wavelet analysis. The goal of this processing is to identify Rayleigh surface elastic waves and determine their properties. A new method for calculating the ellipticity parameters of a wave in the form of a time-frequency spectrum is proposed, which offers wide possibilities for filtering seismic signals in order to suppress or extract the Rayleigh components. A model of dispersion and dissipation of elliptic waves written in terms of wavelet spectra of complex (two-component) signals is also proposed. The model is used to formulate a nonlinear minimization problem that allows for a high-accuracy calculation of the group and phase velocities and the attenuation factor for a propagating elliptic Rayleigh wave. All methods considered in the paper are illustrated with the use of test signals. (c) 2005 Pleiades Publishing, Inc
In the light of recent intensity-voltage low energy electron diffraction (LEED-IV) experiments [Surf. Sci. 316, 92 (1994); Surf. Rev. Lett. 10, 487 (2003)], the electronic and geometric structure of a water bilayer adsorbed at the Ru(0001) surface are investigated through first-principles total energy calculations, using periodic slab geometries and gradient-corrected density functional theory (DFT). We consider five possible bilayer structures, all roughly consistent with the LEED-IV analysis (three intact structures and two half-dissociated), and a water single layer at Ru(0001). Adsorption energies and substrate-adsorbate geometry parameters are given and discussed in the light of the experiments. We also give a comparative analysis of the electron density redistribution (Delta rho) and of the dipole moment change (Delta mu) induced by water adsorption on the Ru(0001) surface. In agreement with Feibelman [Science 295, 99 (2002)], the half-dissociated structures are found to be more stable than the intact ones, and their adsorption geometries in better agreement with the LEED-IV data. However, the Delta rho analysis shows that a half-dissociated structure induces a Delta mu>0, which would be incompatible with the experimentally measured decrease of the work function following bilayer adsorption; the latter would be consistent, instead, with the Delta mu < 0 induced by the intact structures. It is the aim of this paper to compare various possible adsorption structures, most of them already considered previously, with one and the same method. For this purpose, thick slabs and restrictive computational parameters are chosen to generally address the accuracy and the limits of DFT in reproducing adsorption energies and bond lengths of water-metal interacting systems
Choroidal melanoma is the most frequent form of primary neoplasia among malignant ocular tumors. Since it is presumed that metastasis often occurs before the primary tumor is first diagnosed, early detection is exigent. The aim of the studies described in this report was to develop an objective, noninvasive method for the diagnosis of choroidal melanoma. The underlying new principle of fluorescence excitation is presented. This is based on the observation that melanin, due to its unique absorption characteristics, is selectively excited into fluorescence via stepwise absorption of two photons of a femtosecond laser emitting at 800 nm. In the experiment described, the fluorescence of excised tissue from healthy choroidal pigment epithelium was compared to that of excised choroidal melanoma. The fluorescence of choroidal melanomas exhibited a more reddish appearance and less intensity than that of healthy tissue. This implies that the configuration of melanin apparently changes during the process of malignant degeneration. The method described here could thus serve as an evidentiary objective diagnostic technique before initiating treatment for choroidal melanomas
The most striking phenomenon in the dynamics of granular gases is the formation of clusters and other structures. We investigate a gas of dissipatively colliding particles with a velocity dependent coefficient of restitution where cluster formation occurs as a transient phenomenon. Although for small impact velocity the particles collide elastically, surprisingly the temperature converges to zero
High-resolution, large-area three-dimensional mapping of polarization profiles in electret polymers was carried out by means of a fast thermal pulse technique with a focused laser beam. A lateral resolution of 38 mu m and a near- surface depth resolution of less than 0.5 mu m was achieved. At larger depths, fast thermal diffusion in the metal electrode rather than the laser spot size becomes the limiting factor for the lateral resolution. (c) 2005 American Institute of Physics
Thermodynamic theory of light-induced material transport in amorphous azobenzene polymer films
(2005)
It was discovered 10 years ago that the exposure of an initially flat layer of an azobenzene-containing polymer to an inhomogeneous light pattern leads to the formation of surface relief structures, accompanied by a mass transport over several micrometers. However, the driving force of this process is still unclear. We propose a new thermodynamic approach that explains a number of experimental findings including the light-induced deformation of free-standing films and the formation of surface relief gratings for main inscription geometries. Our basic assumption is that under homogeneous illumination, an initially isotropic sample should stretch itself along the polarization direction to compensate the entropy decrease produced by the photoinduced reorientation of azobenzene chromophores. The magnitude of the elastic stress, estimated by taking the derivative of the free energy over the sample deformation, is shown to be sufficient to induce plastic deformation of the polymer film. Orientational distributions of chromophores predicted by our model are compared with those deduced from Raman intensity measurements
We introduce a new survey of massive stars in the Galaxy and the Magellanic Clouds using the Fibre Large Array Multi- Element Spectrograph ( FLAMES) instrument at the Very Large Telescope ( VLT). Here we present observations of 269 Galactic stars with the FLAMES- Giraffe Spectrograph ( R similar or equal to 25 000), in fields centered on the open clusters NGC3293, NGC4755 and NGC6611. These data are supplemented by a further 50 targets observed with the Fibre- Fed Extended Range Optical Spectrograph ( FEROS, R = 48 000). Following a description of our scientific motivations and target selection criteria, the data reduction methods are described; of critical importance the FLAMES reduction pipeline is found to yield spectra that are in excellent agreement with less automated methods. Spectral classifications and radial velocity measurements are presented for each star, with particular attention paid to morphological peculiarities and evidence of binarity. These observations represent a significant increase in the known spectral content of NGC3293 and NGC4755, and will serve as standards against which our subsequent FLAMES observations in the Magellanic Clouds will be compared
We investigate the influence of spatial heterogeneities on various aspects of brittle failure and seismicity in a model of a large strike-slip fault. The model dynamics is governed by realistic boundary conditions consisting of constant velocity motion of regions around the fault, static/kinetic friction laws, creep with depth-dependent coefficients, and 3-D elastic stress transfer. The dynamic rupture is approximated on a continuous time scale using a finite stress propagation velocity ("quasidynamic model''). The model produces a "brittle- ductile'' transition at a depth of about 12.5 km, realistic hypocenter distributions, and other features of seismicity compatible with observations. Previous work suggested that the range of size scales in the distribution of strength-stress heterogeneities acts as a tuning parameter of the dynamics. Here we test this hypothesis by performing a systematic parameter-space study with different forms of heterogeneities. In particular, we analyze spatial heterogeneities that can be tuned by a single parameter in two distributions: ( 1) high stress drop barriers in near- vertical directions and ( 2) spatial heterogeneities with fractal properties and variable fractal dimension. The results indicate that the first form of heterogeneities provides an effective means of tuning the behavior while the second does not. In relatively homogeneous cases, the fault self-organizes to large-scale patches and big events are associated with inward failure of individual patches and sequential failures of different patches. The frequency-size event statistics in such cases are compatible with the characteristic earthquake distribution and large events are quasi-periodic in time. In strongly heterogeneous or near-critical cases, the rupture histories are highly discontinuous and consist of complex migration patterns of slip on the fault. In such cases, the frequency-size and temporal statistics follow approximately power-law relations
We present deep optical observations of the gravitational lens system CLASS B0218 + 357, from which we derive an estimate for the Hubble constant (H-0). Extensive radio observations using the VLA, MERLIN, the VLBA and VLBI have reduced the degeneracies between H-0 and the mass model parameters in this lens to one involving only the position of the radio-quiet lensing galaxy with respect to the lensed images. B0218 + 357 has an image separation of only 334 mas, so optical observations have, up until now, been unable to resolve the lens galaxy from the bright lensed images. Using the new Advanced Camera for Surveys (ACS), installed on the Hubble Space Telescope in 2002, we have obtained deep optical images of the lens system and surrounding field. These observations have allowed us to determine the separation between the lens galaxy centre and the brightest image, and so estimate H-0. We find an optical galaxy position, and hence an H0 value, that varies depending on our approach to the spiral arms in B0218 + 357. If the most prominent spiral arms are left unmasked, we find H-0 = 70 +/- 5 km s(-1) Mpc(-1) (95 per cent confidence). If the spiral arms are masked out, we find H-0 = 61 +/- 7 km s(-1) Mpc(-1) (95 per cent confidence)
We investigate the influence of noise on synchronization between the spiking activities of neurons with external impulsive forces. We first analyze the dependence of the synchronized firing on the amplitude and the angular frequency of the impulsive force in the noise-free system. Three cases (regular spiking, traveling wave, and chaotic spiking) with low synchronized firing are chosen to study effects due to noise. In each case we find that small noise can be a promoter of synchronization phenomena in neural activities, by choosing an appropriate noise intensity acting on some of the neurons. (C) 2005 American Institute of Physics
We study phase synchronization effects in a chain of nonidentical chaotic oscillators with a type-I intermittent behavior. Two types of parameter distribution, linear and random, are considered. The typical phenomena are the onset and existence of global (all-to-all) and cluster (partial) synchronization with increase of coupling. Increase of coupling strength can also lead to desynchronization phenomena, i.e., global or cluster synchronization is changed into a regime where synchronization is intermittent with incoherent states. Then a regime of a fully incoherent nonsynchronous state (spatiotemporal intermittency) appears. Synchronization-desynchronization transitions with increase of coupling are also demonstrated for a system resembling an intermittent one: a chain of coupled maps replicating the spiking behavior of neurobiological networks
We study the stability of self-sustained oscillations under the influence of external noise. For small-noise amplitude a phase approximation for the Langevin dynamics is valid. A stationary distribution of the phase is used for an analytic calculation of the maximal Lyapunov exponent. We demonstrate that for small noise the exponent is negative, which corresponds to synchronization of oscillators. (c) 2004 Elsevier B.V. All rights reserved
We consider the effect of external noise on the dynamics of limit cycle oscillators. The Lyapunov exponent becomes negative under influence of small white noise, what means synchronization of two or more identical systems subject to common noise. We analytically study the effect of small nonidentities in the oscillators and in the noise, and derive statistical characteristics of deviations from the perfect synchrony. Large white noise can lead to desynchronization of oscillators, provided they are nonisochronous. This is demonstrated for the Van der Pol-Duffing system
Using Grazing-incidence small-angle scattering (GISAXS) technique we investigated the surface morphology of polymer films spin-coated on different silicon substrates. As substrates we used either technologically smooth silicon wafers or the same silicon wafer coated with thin aluminium or gold films which show a granular structure at the surface. Although the polymer thickness exceeds 300 nm the GISAXS pattern of the film shows the same in-plane angle distribution Delta2theta as the underlying substrate. Annealing the polymer films at a temperature above its glass transition temperature Delta2theta changed from a broad to a narrow distribution as it is typically for films on pure silicon. The experiment can be interpreted by roughness replication and density fluctuation within the polymer film created while spin-coating at room temperature. Due to the low segment mobility there are density fluctuations which repeat the surface morphology of the substrate. Above the glass temperature the polymer density can be homogenized independently from the morphology of the substrate. (C) 2004 Elsevier B.V. All rights reserved
Structures induced by small moonlets in Saturn's rings : implications for the Cassini Mission
(2005)
Particle simulations are carried out to study density features caused by small moonlets embedded in a dense planetary ring. The creation of a "propeller" like structure is found together with adjacent density wakes. Both features are clear indications for the existence of moonlets in the rings. We confirmed that the propeller scales with the Hill-radius in radial direction whereas its azimuthal extent is determined by the ratio between the moonlet-mass and the ring-viscosity. Our findings bear direct implications for the analysis of the Cassini imaging (ISS) and occultation (UVIS) data: (i) for the detection of embedded larger bodies (>30 m) in Saturn's rings, and (ii) for remotely probing transport properties of the rings. The existence of a moonlet population may point to a catastrophic disruption of a parent body as a formation scenario for rings
Structure-property relationship in dielectric mixtures: application of the spectral density theory
(2005)
This paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites. The influence of structural differences and intrinsic electrical properties of constituents on the composite's overall electrical properties is investigated. The structural differences are resolved by fitting the dielectric data with an empirical formula and by the spectral density representation approach. At low concentrations of inclusions (concentrations lower than the percolation threshold), the spectral density functions are delta-sequences, which corresponds to the predictions of the general Maxwell-Garnett (MG) mixture formula. At high concentrations of inclusions (close to the percolation threshold) systems exhibit non-Debye-type dielectric dispersions, and the spectral density functions differ from each other and that predicted by the MG expression. The analysis of the dielectric dispersions with an empirical formula also brings out the structural differences between the considered geometries, however, the information is not qualitative. The empirical formula can only be used to compare structures. The spectral representation method on the other hand is a concrete way of characterizing the structures of the dielectric mixtures. Therefore, as in other spectroscopic techniques, a look-up table might be useful to classify/characterize structures of composite materials. This can be achieved by generating dielectric data for known structures by using ab initio calculations, as presented and emphasized in this study. The numerical technique presented here is not based on any a priori assumption methods
A detailed structural analysis of a Langmuir-Blodgett (LB) multilayer composed of a polyelectrolyte-amphiphile complex (PAC) is presented. The PAC is self-assembled from metal ions, ditopic bis-terpyridines, and amphiphiles. The vertical structure of the LB multilayer is investigated by X-ray reflectometry. The multilayer has a periodicity of 57 A, which corresponds to an architecture of flat lying metallo-supramolecular coordination polyelectrolyte (MEPE) rods and upright-standing amphiphiles (dihexadecyl phosphate, DHP). In-plane diffraction reveals hexagonal packing of the DHP molecules. Using extended X-ray absorption fine structure (EXAFS) experiments, we prove that the central metal ion is coordinated to the terpyridine moieties in a pseudo-octahedral coordination environment. The Fe-N bond distances are 1.82 and 2.0 angstrom, respectively. Temperature resolved measurements indicate a reversible phase transition in a temperature range up to 55 degrees C. EXAFS measurements indicate a lengthening of the average Fe-N bond distance from 1.91 to 1.95 angstrom. The widening of the coordination cage upon heating is expected to lower the ligand field stabilization, thus giving rise to spin transitions in these composite materials
Results of the combined investigation of atomic and electronic structure of the W(110)/C-R(15x3) surface carbide are reported. A variety of experimental techniques has been involved such as scanning tunneling microscopy (STM), low-energy electron diffraction, x-ray photoelectron spectroscopy, and angle-resolved photoemission (ARPES). Distance-dependent STM measurements show a nontrivial geometrical behavior in the topography data, demonstrating five different patterns representing the superstructure at different values of the tip-surface separation. Atomic resolution was achieved at lower tunneling gap resistance. An unexpected spatial asymmetry in the distribution of the local density of states across the surface unit cell has been observed as well. Photoelectron spectroscopy of C1s and W4f core levels clarifies the nature of the chemical bonding in the system. The band mapping with ARPES provides information on the wave- vector dependence of the electronic states. Notable quantum size and superlattice effects were discovered in the dispersion of the valence-band states. The experimental data suggests an apparent one-dimensional character of the electronic structure. Lateral quantization and umklapp scattering are proposed as explanation. Finally, based on photoemission and STM measurements, an improved crystallographic model of the tungsten surface carbide is introduced
The crystalline structures of two modifications of a compound containing the oxadiazole ring, 2,5-di-(4- aminophenyl)-1,3,4-oxadiazole (DAPO) were determined. One of these modifications contains water molecules in the crystal structure, which is observed for the first time for an oxadiazole crystal. Both crystals show an orthorhombic structure. The water free modification, DAPO L belongs to the space group Pbca (61) and has the lattice parameters: a = 13.461(5), b = 7.937(3) and c = 22.816(8) angstrom (CCDC 246608). The water containing pseudo-polymorph, DAPO 11, has the space group Cmcm (63) and the lattice parameters: a = 16.330(5), b = 12.307(2) and c = 6.9978(14) angstrom (CCDC 246609). To gain information on the inter molecular interactions within the crystals, X-ray experiments under compression at ambient temperature and under heating at vacuum conditions were performed. Neither DAPO I nor DAPO II undergo phase transitions in the ressure range up to 5 GPa, as could be concluded from X-ray and Raman experiments. X-ray and calorimetric studies indicate that DAPO II dehydrates into DAPO I under increasing temperature. Structural considerations suggest a two-stage process. The compression behavior of both substances is well described by the Murnaghan equation of state (MEOS) and the values of the bulk modulus and its pressure derivative are determined for these crystals. Additionally, in the case of DAPO I, also the thermal expansion coefficient an was measured. (c) 2005 Elsevier Ltd. All rights reserved