Passivation of an Al acceptor in silicon by hydrogen or muonium

We report on calculations of the electric field gradient at the site of the Al nucleus in the Si-H-Al complex in silicon. As a model for the surroundings of the complex we used a cluster consisting of 43 silicon and one aluminum atoms. The geometry of this cluster was fully optimized at the Hartree-Fock level. To discuss the dependence of our results on the level of theory, we studied a subcluster of four silicon and one aluminum atoms at the Hartree-Fock and CASSCF level.     

Necessary and sufficient conditions for existence of exponential dichotomy of impulsive equations

Necessary and sufficient conditions for the existence of an exponential dichotomy of impulsive differential equations in a Hilbert space are found.     

First-passage times in a critical stochastic model

Average first-passage times for a single-variable stochastic model with a critical fixed point at the origin are computed by exact enumeration. The numerical measurements show excellent agreement with analytical results. The scaling function approaches the predicted asymptotic dependence.     

Direction of magnetization and domain wall mobility in (Dy,Y)Fe2

Magnetization measurements in the (Dy _x Y_1−x )Fe₂ intermetallic compounds show evidence of blocking of domain wall motion. This effect is a function of concentrationx. The direction of magnetization is also dependent on the Dy concentration. We have used the Mossbauer spectroscopy of⁵⁷Fe to verify the direction of magnetization in the series as a function ofx and temperature. The results show that this change in easy direction occurs at higher temperatures than those where the blocking is detected through DC magnetization measurements. supported by RHAE/SCT.     

Deuterium NMR studies of inositol liquid crystals [1]

Deuterium NMR investigations are presented on members of two new mesogenic series derived from the naturally occurring stereoisomers myo- and scW/o-inositol. Tetraethers of these two series exhibit thermotropic columnar phases in which the columns are apparently formed by stacked hydrogen bonded dimers of these molecules which chemically are vicinal diols. Deuterium NMR measurements were performed on the tetraoctyl homologues 2e (a cis diol) and 3e (a trans diol) of these series. We have investigated mixtures of these diols with small amounts of benzene-d₆ as probe molecules as well as samples of the neat diol compounds deuteriated at their hydroxyl groups. The results obtained show that the mesophases of both compounds are uniaxial and align partially in a magnetic field upon slow cooling from their isotropic liquids. The alignment is with the director parallel to the field direction indicating that the anisotropic magnetic susceptibility of this mesophase is positive. The deuterium quadrupole splitting of the benzene-d₆ probe in both systems is temperature dependent and in the trans diol 3e it even changes sign. This is interpreted in terms of a model in which the benzene-d₆ probe equilibrates rapidly between two (or more) solvation sites with quadrupole splittings of opposite signs The deuterium spectra of the neat deuterium labelled cis diol 2e exhibit two different signals due to the two deuterons which are located at the axial and equatorial hydroxyl groups. This indicates that there is no fast intra- or intermolecular exchange of the hydroxyl hydrogens. The overall quadrupole splittings of the hydroxyl deuterons in this compound are highly reduced compared to their static values and this is interpreted in terms of motional modes involving both reorientation of the hydroxyl deuterons about their C-O axis and overall reorientation of the molecules (or pairs of molecules) around the columnar axes. The corresponding spectra of the neat deuteriated trans diol 3e exhibit a single spectrum indicating that both hydroxyl deuterons in this compound are equivalent, or very nearly so. Within the mesophase region the spectrum undergoes gradual changes due to the increase in the molecular mobility, but the overall motional narrowing is less than in the cis isomer 2e. Apparently due to stronger hydrogen bonding in the trans isomer 3e the precession of the hydroxyl groups is hindered and a fast molecular reorientation is only possible at high temperatures.     

Oscillatory kinetics and mechanism of the chromate catalyzed decomposition of hydrogen peroxide

Oscillatory change of pH occurs during the chromate-catalyzed decomposition of hydrogen peroxide in a weakly acidic medium at elevated temperature and at high initial concentration of hydrogen peroxide. In a closed system, there are only two or three periods, but sustained oscillation occurs in a CSTR. In a CSTR bistability is also found. In closed systems the temperature exhibits a great maximum (up to 15°C increase), in a CSTR sustained oscillation occurs at a constant stationary temperature.     

Transport properties of a side-chain liquid-crystalline polymer. Poly(4-acryloyloxy biphenyl)

The transport properties of a side-chain liquid-crystalline polymer forming a smectic A phase have been investigated using dichloromethane as a permeant. Samples differing in the isotropization enthaoly were analyzed. A. Correlation between this thermal parameter and sorption has been found, while the diffusion coefficient is substantially the same in all samples. The results obtained can be explained in terms of a biphasis model in which a disordered permeable phase is present within the liquid-crystalline phase, which is impermeable to the diffusant molecules.     

The Interference Slow Wave in a Poroacoustic Biot Layer

It is shown that in a poroacoustic Biot layer placed inside an elastic medium, for any parameters of the model an interference slow wave exists. For low frequencies, the wave has very weak attenuation and the polarization of it coincides with the direction of the layer. This is evidence for the possibility of mapping subtle collectors inside an elastic medium in crosshole measurements. Bibliography: 7 titles.     

Finite Zeitübersetzung mit Extrapolation in der nichtlinearen Strukturdynamik

Übersicht Die Simulation steifer Differentialgleichungssysteme sehr hoher Ordnung durch implizite Runge-Kutta-Verfahren (gelegentlich auch nach Padé benannt) ist global weitgehend theoretisch geklärt. Bei der konkreten Behandlung von Aufgaben der nichtlinearen Strukturdynamik ist man jedoch zu vielfältigen Zusatzüberlegungen genötigt, um zu vertretbaren Rechenzeiten zu gelangen. Anknüpfend an die bewährte gleichgradige quadratische Padé-Entwicklung oder auch kubische Interpolation am System 1. Ordnung wird die Konvergenzbeschleunigung durch Extrapolation der Nichtlinearitäten belegt. Weiterhin werden Phänomene der modalen Reduktion beim Zusammenwirken verschiedener Steifigkeiten aufgezeigt.

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Finite elements in time with extrapolation in nonlinear structural dynamics

Summary Today the theory of integrating stiff differential equations of high order by implicit Runge-Kutta methods (sometimes called Padé approximations) is developed very well especially concerning global properties. Nevertheless, additional considerations must be done in order to minimize the numerical effort when special problems from nonlinear structural dynamics are to be solved. Using a quadratic Padé-approximation or a cubic interpolation for the first-order-system it is shown that the rate of convergence profits from extrapolating the nonlinearities. Some observations and comments on modal reduction for problems characterized by multiple stiffnesses are added.