Investigation of ideal zirconium-doped perovskite-type ceramic membrane materials for oxygen separation

Zirconium-doped perovskite-type membrane materials of BaCo0.4Fe0.6-xZrxO3-delta (x = 0-0.4) with mixed oxygen ion and electron conductivity were synthesized through a method of combining citric and EDTA acid complexes. The results of X-ray diffraction (XRD), oxygen temperature-programmed desorption (O-2-TPD) and hydrogen temperature-programmed reduction (H-2-TPR) showed that the incorporation of proper amount of zirconium into BaCo0.4Fe0.6O3-delta could stabilize the ideal and cubic structure of perovskite. Studies on the oxygen permeability of the as-synthesized membrane disks under air/He gradient indicated that the content of zirconium in these materials had great effects on oxygen permeation flux, activation energy for oxygen permeation and operation stability. The high oxygen permeation flux of 0.90 ml cm(-2) min(-1) at 950degreesC, the single activation energy for oxygen permeation in the range of 600-950 degreesC and the long-term operation stability at a relatively lower operational temperature of 800 degreesC under air/He gradient were achieved for the BaCo0.4Fe0.4Zr0.2O3-delta material. Meanwhile, the effect of carbon dioxide on structural stability and oxygen permeability of this material was also studied in detail, which revealed that the reversible stability could be attained for it. (C) 2002 Elsevier Science B.V. All rights reserved.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.

Generation of large-scale vortex dislocations in a three-dimensional wake-type flow

Numerical study of three-dimensional evolution of wake-type flow and vortex dislocations is performed by using a compact finite diffenence-Fourier spectral method to solve 3-D incompressible Navier-Stokes equations. A local spanwise nonuniformity in momentum defect is imposed on the incoming wake-type flow. The present numerical results have shown that the flow instability leads to three-dimensional vortex streets, whose frequency, phase as well as the strength vary with the span caused by the local nonuniformity. The vortex dislocations are generated in the nonuniform region and the large-scale chain-like vortex linkage structures in the dislocations are shown. The generation and the characteristics of the vortex dislocations are described in detail.

Structure of Vortex Dislocations in a Wake-type Flow

Structure and dynamical processes of vortex dislocations in a kind of wake-type flow are described clearly by vortex lines, which are directly constructed from data of three-dimensional direct numerical simulations of the flow evolution.

Investigation of Mn-Implanted n-Type Ge

Mn+ irons were implanted to n-type Ge(1 1 1) single crystal at room temperature with an energy of 100 keV and a dose of 3 x 10(16) cm(-2). Subsequently annealing was performed at 400degreesC for 1 h under flowing nitrogen gas. X-ray diffraction measurements show that as-implanted sample is amorphous and the structure of crystal is restored after annealing. Polycrystalline germanium is formed in annealed sample. There are no new phases found except germanium. The samples surface morphologies indicate that annealed sample has island-like feature while there is no such kind of characteristic in as-implanted sample. The elemental composition of annealed sample was analyzed by Auger electron spectroscopy. It shows that manganese ions are deeply implanted into germanium substrate and the highest manganese atomic concentration is 8% at the depth of 120 nm. The magnetic properties of samples were investigated by an alternating gradient magnetometer. The annealed sample shows ferromagnetic behavior at room temperature.

Low-Dimensional Dynamical Systems for a Wake-Type Shear Flow with Vortex Dislocations

Low-dimensional systems are constructed to investigate dynamics of vortex dislocations in a wake-type shear flow. High-resolution direct numerical simulations are employed to obtain flow snapshots from which the most energetic modes are extracted using proper orthogonal decomposition (POD). The first 10 modes are classified into two groups. One represents the general characteristics of two-dimensional wake-type shear flow, and the other is related to the three-dimensional properties or non-uniform characteristics along the span. Vortex dislocations are generated by these two kinds of coherent structures. The results from the first 20 three-dimensional POD modes show that the low- dimensional systems have captured the basic properties of the wake-type shear flow with vortex dislocation, such as two incommensurable frequencies and their beat frequency.

Magnetic Properties of Mn-Implanted n-Type Ge

Mn+ ions were implanted into n-type Ge(111) single crystal at room temperature at an energy of 100 keV with a dose of 3 x 1016 cm-2. Subsequent annealing was performed on the samples at 400 °C and 600 °C in a flowing nitrogen atmosphere. The magnetic properties of the samples have been investigated by alternating gradient magnetometer at room temperature. The compositional properties of the annealed samples were studied by Auger electron spectroscopy and the structural properties were analyzed by X-ray diffraction measurements. Magnetization measurements reveal room-temperature ferromagnetism for the annealed samples. The magnetic analysis supported by compositional and structural properties indicates that forming the diluted magnetic semiconductor (DMS) MnxGe1-x after annealing may account for the ferromagnetic behavior in the annealed samples.

Quantifying Cell Binding Kinetics Mediated By Surface-Bound Blood Type B Antigen To Immobilized Antibodies

Cell adhesion is crucial to many biological processes, such as inflammatory responses, tumor metastasis and thrombosis formation. Recently a commercial surface plasmon resonance (SPR)-based BIAcore biosensor has been extended to determine cell binding mediated by surface-bound biomolecular interactions. How such cell binding is quantitatively governed by kinetic rates and regulating factors, however, has been poorly understood. Here we developed a novel assay to determine the binding kinetics of surface-bound biomolecular interactions using a commercial BIAcore 3000 biosensor. Human red blood cells (RBCs) presenting blood group B antigen and CM5 chip bearing immobilized anti-B monoclonal antibody (mAb) were used to obtain the time courses of response unit, or sensorgrams, when flowing RBCs over the chip surface. A cellular kinetic model was proposed to correlate the sensorgrams with kinetic rates. Impacts of regulating factors, such as cell concentration, flow duration and rate, antibody-presenting level, as well as pH value and osmotic pressure of suspending medium were tested systematically, which imparted the confidence that the approach can be applied to kinetic measurements of cell adhesion mediated by surface-bound biomolecular interactions. These results provided a new insight into quantifying cell binding using a commercial SPR-based BIAcore biosensor.

Lattice type of fracture model for concrete

Concrete is usually described as a three-phase material, where matrix, aggregate and interface zones are distinguished. The beam lattice model has been applied widely by many investigators to simulate fracture processes in concrete. Due to the extremely large computational effort, however, the beam lattice model faces practical difficulties. In our investigation, a new lattice called generalized beam (GB) lattice is developed to reduce computational effort. Numerical experiments conducted on a panel subjected to uniaxial tension show that the GB lattice model can reproduce the load-displacement curves and crack patterns in agreement to what are observed in tests. Moreover, the effects of the particle overlay on the fracture process are discussed in detail. (C) 2007 Elsevier Ltd. All rights reserved.

The mixed-type integral equations for transient elastodynamic plane crack problems

In the present paper, by use of the boundary integral equation method and the techniques of Green fundamental solution and singularity analysis, the dynamic infinite plane crack problem is investigated. For the first time, the problem is reduced to solving a system of mixed-typed integral equations in Laplace transform domain. The equations consist of ordinary boundary integral equations along the outer boundary and Cauchy singular integral equations along the crack line. The equations obtained are strictly proved to be equivalent with the dual integral equations obtained by Sih in the special case of dynamic Griffith crack problem. The mixed-type integral equations can be solved by combining the numerical method of singular integral equation with the ordinary boundary element method. Further use the numerical method for Laplace transform, several typical examples are calculated and their dynamic stress intensity factors are obtained. The results show that the method proposed is successful and can be used to solve more complicated problems.

On the unstable stacking criterion for ideal and cracked copper-crystals

The unstable stacking criteria for an ideal copper crystal under homogeneous shearing and for a cracked copper crystal under pure mode II loading are analysed. For the ideal crystal under homogeneous shearing, the unstable stacking energy gamma(us) defined by Rice in 1992 results from shear with no relaxation in the direction normal to the slip plane. For the relaxed shear configuration, the critical condition for unstable stacking does not correspond to the relative displacement Delta = b(p)/2, where b(p) is the Burgers vector magnitude of the Shockley partial dislocation, but to the maximum shear stress. Based on this result, the unstable stacking energy Gamma(us) is defined for the relaxed lattice. For the cracked crystal under pure mode II loading, the dislocation configuration corresponding to Delta = b(p)/2 is a stable state and no instability occurs during the process of dislocation nucleation. The instability takes place at approximately Delta = 3b(p)/4. An unstable stacking energy Pi(us) is defined which corresponds to the unstable stacking state at which the dislocation emission takes place. A molecular dynamics method is applied to study this in an atomistic model and the results verify the analysis above.