Novel microscopic mechanism of intermixing during growth on soft metallic substrates

Generic computer simulations using empiric interatomic potentials suggest a new, collective mechanism that could be responsible for mixing at heteroepitaxial interfaces. Even if single adsorbate atoms diffuse by hopping on the substrate surface and do not mix at the terraces, two-dimensional islands formed by nucleation may become unstable above a certain critical size and explode upwards forming clusters of several atomic layers. This process is accompanied by strong distortions of the underlying atomic layers, and on soft materials it can result in surface etching and incorporation of substrate atoms into the islands.     

Evaluation of semiconducting sensor materials on the basis of catalytic test reaction

Oxidative-reductive properties on the acid-base surfaces of the oxide compositions Sn-Ce-Rh-O and Zr-Mg-Y-O, active as catalysts in the ketonization of secondary alcohols were determined based on the isopropanol conversion selectivity. The kinetics of isopropanol conversion was measured in the oxygen-free atmosphere. Activation energies for both directions of conversion (dehydration to propylene and dehydrogenation to acetone) were calculated. The results were compared with the kinetics over SnO₂ and ZrO₂. Both oxide compositions, Sn-Ce-Rh-O and Zr-Mg-Y-O are oxidative-reductive catalysts containing Lewis acid centers.     

On pressure separation algorithms (PSepA) for improving the accuracy of incompressible flow simulations

We investigate a special technique called ‘pressure separation algorithm’ (PSepA) (see Applied Mathematics and Computation 2005; 165 :275–290 for an introduction) that is able to significantly improve the accuracy of incompressible flow simulations for problems with large pressure gradients. In our numerical studies with the computational fluid dynamics package FEATFLOW ( www.featflow.de ), we mainly focus on low‐order Stokes elements with nonconforming finite element approximations for the velocity and piecewise constant pressure functions. However, preliminary numerical tests show that this advantageous behavior can also be obtained for higher‐order discretizations, for instance, with Q₂/P₁ finite elements. We analyze the application of this simple, but very efficient, algorithm to several stationary and nonstationary benchmark configurations in 2D and 3D (driven cavity and flow around obstacles), and we also demonstrate its effect to spurious velocities in multiphase flow simulations (‘static bubble’ configuration) if combined with edge‐oriented, resp., interior penalty finite element method stabilization techniques. Copyright © 2008 John Wiley & Sons, Ltd.     

Radiobarites from the Cenozoic volcanic region of the Bohemian Massif: radiochemical study,history, and lead isotopic composition

A specific, radium bearing type of barites has been known from the Ohře (Eger) Rift, a region of Cenozoic volcanic activity in northwestern Bohemia, Czech Republic, since 1904. Barites from Karlovy Vary, Teplice and Děčín areas have been studied to elucidate geochemical history of these specific samples. Low background radiometric method using high-resolution gamma-ray spectrometry has shown that radioactivity of these barites (up to 8 Bq g⁻¹) is carried by ²²⁶Ra, which is not in equilibrium with the parent ²³⁸U. In all samples, uranium activity was below 0.005 Bq g⁻¹––the detection limit achieved by instrumental neutron activation analysis. The alpha track method on a crystal plate has shown that ²²⁶Ra is accumulated in surface layers or crystal cracks, therefore, the crystal rims must be relatively young, not older than 10–15 thousand years. In a lead fraction isolated from the barites, concentration and isotopic composition of lead were determined by photon activation analysis and ICP MS, respectively.     

Optical and microstructural properties of self-assembled InAs quantum structures in silicon

The InAs quantum structures were formed in silicon by sequential ion implantation and subsequent thermal annealing. Two kinds of crystalline InAs nanostructures were successfully synthesized: nanodots (NDs) and nanopyramids (NPs). The peaks at 215 and 235 cm^?1, corresponding to the transverse optical (TO) and longitudinal optical (LO) InAs single-phonon modes, respectively, are clearly visible in the Raman spectra. Moreover, the PL band at around 1.3 µm, due to light emission from InAs NDs with an average diameter 7±2 nm, was observed. The InAs NPs were found only in samples annealed for 20 ms at temperatures ranging from 1000 up to 1200°C. The crystallinity and pyramidal shape of InAs quantum structures were confirmed by HRTEM and XRD techniques. The average size of the NPs is 50 nm base and 50 nm height, and they are oriented parallel to the Si (001) planes. The lattice parameter of the NPs increases from 6.051 to 6.055 Å with the annealing temperature increasing from 1100 to 1200°C, due to lattice relaxation. Energy dispersive spectroscopy (EDS) shows almost stoichiometric composition of the InAs NPs.     

Least-squares finite element methods for the Navier-Stokes equations for generalized Newtonian fluids

In this contribution we present the least-squares finite element method (LSFEM) for the incompressible Navier-Stokes equations. In detail, we consider a non-Newtonian fluid flow, which is described by a power-law model, see [1]. The second-order problem is reformulated by introducing a first-order div-grad system consisting of the equilibrium condition, the incompressibility condition and the constitutive equation, which are written in residual forms, see [2]. Here, higher-order finite elements which are an important aspect regarding accuracy for the present formulation are investigated. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

1,2,4‐Triazole‐based N‐heterocyclic carbene complexes of gold(I): synthesis,characterization and biological activity

Two gold(I) complexes of the (NHC)AuX type bearing a triazole‐based N‐heterocyclic carbene (NHC) ligand (1‐tert‐butyl‐4‐(4‐methylphenyl)‐3‐phenyl‐1H‐1,2,4‐triazol‐4‐ium‐5‐ylidene) and various halide ligands (X = Br, I) were synthesized and characterized in solution using NMR spectroscopy as well as in the solid state using X‐ray diffraction techniques. The cytotoxic properties of both compounds and the precursor, (NHC)AuCl, were screened against a panel of human tumour cell lines including liver cancer (HepG2), cervical cancer (HeLa S3) and leukaemia (CCRF‐CEM, HL‐60) and compared to cisplatin and auranofin. It was found that the activities of the chloro and bromo derivatives were generally superior to that of cisplatin and slightly less effective compared to auranofin, except for HepG2 cells where auranofin was not as effective. In addition, the ability to induce membrane phosphatidyl serine externalization as a hallmark of apoptosis in CCRF‐CEM leukaemic cells was investigated. Copyright © 2016 John Wiley & Sons, Ltd.     

Relaxation effects in the Mössbauer hyperfine structure of amorphous Fe70Co10B20 at 125°C

A new approach was attempted in following the irreversible relaxation effects in the hyperfine structure of amorphous Fe₇₀Co₁₀B₂₀. Room temperature transmission⁵⁷Fe Mössbauer spectra were measured in the course of interrupted isothermal annealing. For the data fitting, a model of pseudo-three-dimensional distribution of correlated hyperfine parameters was adopted and the corresponding spectrum modelled by a FFT-based procedure. In addition to commonly used hyperfine parameters, the second order quadrupole splitting was also considered. The time dependences of the average magnetic and the second order quadrupole splittings show two relaxation stages interpreted as the relief of quenched-in stresses and the free volume shrinking.     

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.     

Programming With Models: Writing Statistical Algorithms for General Model Structures With NIMBLE

We describe NIMBLE, a system for programming statistical algorithms for general model structures within R. NIMBLE is designed to meet three challenges: flexible model specification, a language for programming algorithms that can use different models, and a balance between high-level programmability and execution efficiency. For model specification, NIMBLE extends the BUGS language and creates model objects, which can manipulate variables, calculate log probability values, generate simulations, and query the relationships among variables. For algorithm programming, NIMBLE provides functions that operate with model objects using two stages of evaluation. The first stage allows specialization of a function to a particular model and/or nodes, such as creating a Metropolis-Hastings sampler for a particular block of nodes. The second stage allows repeated execution of computations using the results of the first stage. To achieve efficient second-stage computation, NIMBLE compiles models and functions via C++, using the Eigen library for linear algebra, and provides the user with an interface to compiled objects. The NIMBLE language represents a compilable domain-specific language (DSL) embedded within R. This article provides an overview of the design and rationale for NIMBLE along with illustrative examples including importance sampling, Markov chain Monte Carlo (MCMC) and Monte Carlo expectation maximization (MCEM). Supplementary materials for this article are available online.