Resonant vibrations of self-interstitials in fcc-metals

Some aspects of resonant vibrations of self-interstitials in the 100-dumbbell configuration are discussed by using a simple defect model incorporating nearest-neighbour interactions, with parameters fitted to the results of computer simulation. Especially we calculate the change of the lattice specific heat due to interstitials. An appreciable increase of the specific heat is obtained yielding a peak at 9–10 K in C/C for Cu. Following a recent suggestion of W. Schilling the diffuse inelastic one-phonon scattering is calculated in the range of the resonance frequencies forq-values away from the phonon-line. In particular, an appreciable diffuse intensity is obtained for theE _g-mode making an experimental observation by neutron scattering feasible.     

Variational treatment of the elastic constants of disordered materials

Using the method of Hill a variational principle is derived to obtain upper and lower bounds for the effective elastic constants of disordered materials, such as polycrystals or multiphase materials. All bounds previously known are rederived and especially new bounds are given being closer than the ones of Hashin and Shtrikman. In detail the elastic constants of polycrystals built of cubic single crystals and of multiphase materials are considered. The analogous bounds for the dielectric constant of polycrystals are also given.     

Strongly enhanced orbital moments and anisotropies of adatoms on the Ag(001) surface

We present ab initio calculations for orbital moments and anisotropy energies of 3d and 5d adatoms on the Ag(001) surface, based on density functional theory, including Brooks' orbital polarization (OP) term, and applying a fully relativistic Korringa-Kohn-Rostoker-Green's function method. In general, we find unusually large orbital moments and anisotropy energies, e.g., in the 3d series, 2.57 mu(B) and +74 meV for Co, and, in the 5d series, 1.78 mu(B) and +42 meV for Os. These magnetic properties are determined mainly by the OP and even exist without spin-orbit coupling.     

Congenitally corrected transposition of the great arteries (L-TGA) with situs inversus totalis in adulthood: findings with magnetic resonance imaging

Diagnosis of congenitally corrected transposition of the great arteries (L-TGA) with situs inversus totalis in two adult patients was made by magnetic resonance imaging (MRI). Visualization of the complete anatomy and quantification of ventricular function was possible. Relevant concomitant disease such as perimembraneous ventricular septal defect, atrial secundum septal defect, tricuspid regurgitation, valvular pulmonic stenosis, and pulmonary artery dilatation were clearly depicted by MRI using standard spin-echo and gradient-echo techniques. Findings were confirmed by cardiac catheterization in both patients. In this rare and complex congenital cardiac anomaly, MRI is an excellent imaging modality as echocardiography may be difficult to interpret due to restricted imaging windows. MRI may help in the decision about the necessity to undergo further invasive evaluation and may help to make cardiac catheterization a straightforward procedure.     

Formation of gold nanoparticles in diblock copolymer micelles with various reducing agents

Gold nanoparticles (Au NPs) were prepared by the reduction of HAuCl₄ acid incorporated into the polar core of poly(styrene)-block-poly(2-vinylpyridine) (PS-b-P2VP) copolymer micelles dissolved in toluene. The formation of Au NPs was controlled using three reducing agents with different strengths: hydrazine (HA), triethylsilane (TES), and potassium triethylborohydride (PTB). The formation of Au NPs was followed by transmission electron microscopy, UV–Vis spectroscopy, isothermal titration calorimetry (ITC), and dynamic light scattering (DLS). It was found that the strength of the reducing agent determined both the size and the rate of formation of the Au NPs. The average diameters of the Au NPs prepared by reduction with HA, TES, and PTB were 1.7, 2.6, and 8 nm, respectively. The reduction of Au(III) was rapid with HA and PTB. TES proved to be a mild reducing agent for the synthesis of Au NPs. DLS measurements demonstrated swelling of the PS-b-P2VP micelles due to the incorporation of HAuCl₄ and the reducing agents. The original micellar structure rearranged during the reduction with PTB. ITC measurements revealed that some chemical reactions besides Au NPs formation also occurred in the course of the reduction process. The enthalpy of formation of Au NPs in PS-b-P2VP micelles reduced by HA was determined.     

Ab initio theory of transport in FeRh-based natural magnetic multilayers

The electronic structure and the residual resistivity of random FeRh-based alloys in the CsCl structure are calculated for different spin configurations using the tight-binding linear muffin–tin orbital method. The effect of substitutional impurities (Pd, Rh) is described by means of the coherent potential approximation. It is shown that impurity scattering leads to giant magnetoresistance effects in qualitative agreement with experiment.     

Zur Temperaturabhängigkeit dynamischer Kristallinterferenzen

The temperature dependence of dynamical crystal-interferences is investigated. The elastic scattering component is determined by a temperature and energy dependent optical potential analogous to nuclear physics. In a first approximation the optical potential is given by the thermal average of the crystal potential. The deviation depends on the pair density of the crystal atoms. The influence on absorption is evaluated employing approximations for the pair density.     

Atomistic processes and the strain distribution in the early stages of thin film growth

Structural relaxations in small Co islands on the Cu(001) surface are investigated performing atomistic calculations. We demonstrate that the strain relief at the metal interface in the early stages of heteroepitaxy is more complicated than suggested by simple considerations based on the small mismatch between the Co and Cu bulk metals. We found that the strain distribution in the surface region near the islands varies strongly on an atomic scale. The effect of strain on the shape of the Co islands is revealed. Diffusion on the top of strained islands and edge diffusion are considered. Received: 10 April 2000 / Accepted: 15 May 2000 / Published online: 7 March 2001