The HN method for half-space Albedo and constant source problems for isotropic and anisotropic scattering kernels

The H_N method, which is developed recently, is used to solve the half-space albedo and the half-space constant source problems for both isotropic and extremely anisotropic scattering kernels. It has been shown that the method solves the problems in a concise manner and leads to fast converging numerical results as shown in tables.     

Uncompensated magnetization and exchange-bias field in La0.7Sr0.3MnO3/YMnO3 bilayers: The influence of the ferromagnetic layer

We studied the magnetic behavior of bilayers of multiferroic and nominally antiferromagnetic o-YMnO₃ (375 nm thick) and ferromagnetic La_0.7Sr_0.3MnO₃ and La_0.67Ca_0.33MnO₃ (8…225 nm), in particular the vertical magnetization shift M_E and exchange-bias field H_E for different thickness and magnetic dilutions of the ferromagnetic layer at different temperatures and cooling fields. We have found very large M_E shifts equivalent to up to 100% of the saturation value of the o-YMO layer alone. The overall behavior, including XMCD magnetization shift measured at the Mn-L edge of the LSMO layer only, indicates that the properties of the ferromagnetic layer contribute substantially to the M_E shift and that this does not correlate straightforwardly with the measured exchange-bias field H_E.     

Recycling inflow method for simulations of spatially evolving turbulent boundary layers over rough surfaces

The technique by Lund et al. to generate turbulent inflow for simulations of developing boundary layers over smooth flat plates is extended to the case of surfaces with roughness elements. In the Lund et al. method, turbulent velocities on a sampling plane are rescaled and recycled back to the inlet as inflow boundary condition. To rescale mean and fluctuating velocities, appropriate length scales need be identified and for smooth surfaces, the viscous scale l_ν = ν/u_τ (where ν is the kinematic viscosity and u_τ is the friction velocity) is employed for the inner layer. Different from smooth surfaces, in rough wall boundary layers the length scale of the inner layer, i.e. the roughness sub-layer scale l_d, must be determined by the geometric details of the surface roughness elements and the flow around them. In the proposed approach, it is determined by diagnosing dispersive stresses that quantify the spatial inhomogeneity caused by the roughness elements in the flow. The scale l_d is used for rescaling in the inner layer, and the boundary layer thickness δ is used in the outer region. Both parts are then combined for recycling using a blending function. Unlike the blending function proposed by Lund et al. which transitions from the inner layer to the outer layer at approximately 0.2δ, here the location of blending is shifted upwards to enable simulations of very rough surfaces in which the roughness length may exceed the height of 0.2δ assumed in the traditional method. The extended rescaling–recycling method is tested in large eddy simulation of flow over surfaces with various types of roughness element shapes.     

Acrolein oxidation over 12-molybdophosphates

Previously published work [1–3] done at the University of Oxford in collaboration with Imperial Chemical Industries (ICI) PLC Mond Division is summarized. Various compositions in the catalyst system K_xH_3−xPMo₁₂O₄₀·nH₂O were prepared and characterized by thermal analysis, X-ray powder diffraction, MASNMR, ESR, electron microscopy, ESCA, BET surface-area measurements, and FTIR. No significant solid-solution range between H₃PMo₁₂O₄₀·nH₂O and K₃PMo₁₂O₄₀ was detected, but evidence is presented for an epitaxial H₃PMo₁₂O₄₀ layer on particles of K₃PMo₁₂O₄₀ that does not decompose on calcination at 400°C. The other H₃PMo₁₂O₄₀·nH₂O phases do decompose at 400°C, first reversibly and then irreversibly to MoO₃ and other products. In the compositional range 2.5≤x≤3, the exposed surface is essentially the Keggin unit, which made possible a detailed study of the reaction mechanism and its correlation with reactor studies of activity and selectivity. The epitaxial layer provides a Brønsted acidity at the surface that enhances the selectivity.     

Adsorption and diffusion behaviors of H2, H2S,NH3, CO and H2O gases molecules on MoO3 monolayer: A DFT study

Molybdenum trioxide (MoO₃) with α-phase is a promising material for gas sensing because of its high sensitivity, fast response and thermodynamic stability. To probe the mechanism of superior gas detection ability of MoO₃ monolayer, the adsorption and diffusion of H₂, H₂S, NH₃, CO and H₂O molecules on two-dimensional (2D) MoO₃ layer are studied via density functional theory (DFT) calculations. Based on calculated adsorption energies, density of states, charge transfer, diffusion barriers and diffusion coefficient, MoO₃ shows a superior sensitive and fast response to H₂ and H₂S than CO, NH₃, H₂O, which is consistent with experimental conclusions. Moreover, the response of MoO₃ to H₂S and H₂ will be obviously enhanced at high gas concentration, and the incorporation of H₂ and H₂S results in an obvious increasing in DOS near Fermi level. Our analysis provides a conceptual foundation for future design of MoO₃-based gas sensing materials.     

Power absorbed by a subsystem in the response theory

A macroscopic system which consists of a set of interacting subsystems in an external field is considered. A convenient formula is derived for the mean energy Q_j absorbed per unit time by a subsystem. The expression obtained for Q_j takes into account that in general the Hamiltonian H of such a system does not coincide with the sum of the Hamiltonians of the subsystems H_j; Q_j appears to be the same for various possible definitions of H_j's.     

Guided waves dispersion equations for orthotropic multilayered pipes solved using standard finite elements code

The dispersion curves for hollow multilayered cylinders are prerequisites in any practical guided waves application on such structures. The equations for homogeneous isotropic materials have been established more than 120 years ago. The difficulties in finding numerical solutions to analytic expressions remain considerable, especially if the materials are orthotropic visco-elastic as in the composites used for pipes in the last decades. Among other numerical techniques, the semi-analytical finite elements method has proven its capability of solving this problem. Two possibilities exist to model a finite elements eigenvalue problem: a two-dimensional cross-section model of the pipe or a radial segment model, intersecting the layers between the inner and the outer radius of the pipe. The last possibility is here adopted and distinct differential problems are deduced for longitudinal L(0, n), torsional T(0, n) and flexural F(m, n) modes. Eigenvalue problems are deduced for the three modes classes, offering explicit forms of each coefficient for the matrices used in an available general purpose finite elements code. Comparisons with existing solutions for pipes filled with non-linear viscoelastic fluid or visco-elastic coatings as well as for a fully orthotropic hollow cylinder are all proving the reliability and ease of use of this method.     

Thermodynamical insertion of lithium in V5S8. Validity domain of the Thompson method

EMF versus Li-composition relation is determined by electrochemical insertion for Li-V₅S₈. The values of the thermodynamic functions ΔG, ΔH, ΔS corresponding to the lithium insertion reaction have been deduced. The Thompson method (electrochemical potential spectroscopy) has been applied to the V₅S₈ cathode, but it appears not valid in our case. The calculation of current versus time function is made to analyze the validity of this method. This technique requires: fast diffusion of Li in the host material, small grain size, small increments of applied voltage, low value of the cut-off current.     

Compensation of nonlinear phase noise in an in-plane-magnetized anisotropic spin-torque oscillator

A theory of generation linewidth of a spin-torque oscillator (STO) based on an in-plane-magnetized nano-pillar with an anisotropic “free” magnetic layer has been developed. It is predicted that by choosing the direction of the in-plane bias magnetic field H₀ along the “hard” anisotropy axis of the STO “free” layer and the magnitude of this field to be four times larger than the anisotropy field H_A (H₀=4H_A) it would be possible to compensate the nonlinear phase noise and to achieve the minimum value of the generation linewidth, characteristic for an auto-oscillator without a nonlinear frequency shift.     

Time-Resolved Fluorescent Imaging of Glucose

A method for the fluorescent imaging of glucose is described that is based on the detection of enzymatically produced hydrogen peroxide, using the europium(III) tetracycline complex as the fluorescent probe incorporated into a hydrophilic polymer layer. Coadsorption of glucose oxidase (GOx) makes these sensor layers respond to the hydrogen peroxide produced by the GOx-assisted oxidation of glucose. The hydrogel layers are integrated into a 96-microwell plate for a parallel and simultaneous detection of various samples. Glucose is visualized by means of time resolved luminescence lifetime imaging. Unlike in previous methods, the determination of H₂O₂ does not require the addition of peroxidase or a catalyst to form a fluorescent product. The lifetime-based images obtained are compared with conventional fluorescence intensity-based methods with respect to sensitivity and the dynamic range of the sensor layer. The main advantages provided by this sensing scheme for H₂O₂ include reversibility, applicability at neutral pH, and the straightforwardness of the transducer system and the imaging device.     

The solution of Hydrogen in TaV2

TaV₂ may be prepared as a random b.c.c. alloy or as a (C-15) Laves phase. The behavior of hydrogen dissolved in b.c.c. TaV₂ is significantly different than that exhibited by hydrogen dissolved in (C-15) TaV₂. The b.c.c. TaV₂/H₂; system is similar to pure vanadium/H₂; in the region of hydrogen solid solution, the electronic contribution to the thermodynamics of solution is negligible and the system exhibits apparent H-H attractive interactions. A non-stoichiometric f.c.c. dihydride is formed at p_H2 = 10 atm, T = 273 K. (C-15) TaV₂ does not form a hydride phase; hydrogen is continuously absorbed into solid solution to a maximum hydrogen content H/M ? 0.60. The solid solution of hydrogen in (C-15) TaV₂ exhibits trends which are typical of intermetallie/H₂ systems. The dilute hydrogen region is marked by a strong positive deviation from Sieverts' Law, and the relative partial molar enthalpy of solution becomes less exothermic as the hydrogen content is increased. ΔV? vs H/M relationships and ΔS_H vs H/M relationships indicate that hydrogen segregation at the metal surface or at abnormally stable trapping sites does not contribute significantly to the thermodynamic behavior exhibited by hydrogen in (C-15) TaV₂. Analysis of the excess free energy of hydrogen suggests that electronic effects may exert a significant influence on the behavior of hydrogen in (C-15) TaV₂, even at dilute hydrogen contents. It is suggested that the radom substitution of tantalum into the vanadium lattice exerts a significantly greater effect on the vibrational entropy of dissolved hydrogen than does the structural transformation b.c.c. TaV₂ → (C-15) TaV₂.     

Correlations of nearby levels induced by a random potential

We consider a Hamiltonian H which is the sum of a deterministic part H₀ and of a random potential V. For finite N x N matrices, following a method introduced by Kazakov, we derive a representation of the correlation functions in terms of contour integrals over a finite number of variables. This allows one to analyse the level correlations, whereas the standard methods of random matrix theory, such as the method of orthogonal polynomials, are not available for such cases. At short distance we recover, for an arbitrary H₀ an oscillating behavior for the connected two-level correlation.     

Stability of the long-period stacking order in Mg3ln AND Mg3(In1−yCdy) alloys

The stability of the stacking ordered structures of close-packed layers in Mg-In alloys near Mg₃In and pseudo-binary alloys Mg₃(In_1?yCd_y) for 0 ? y ? 1 is studied from a standpoint based on the pseudopotential theory. An expression of the structure-dependent energy for an arbitrary type of layer stacking is given by the method described in the previous papers [1,2]. The numerical results explain well the observed trends in the composition and pressure dependences of stacking sequence; the orders of appearance of stacking variants are 3R → 12R → 2H with an increasing Mg-content for Mg-In alloys near Mg₃In, 12R → 18R → 2H with an increasing Cd-content for Mg₃(In_1?yCd_y) and 12R → 18R → 24R with an increasing pressure for Mg₃ln. Speaking in detail, however, the present calculation fails to reproduce a 12R-structure (β₁-phase) at 25% In in the Mg-In system, an 18R-structure of Mg₃(In_0.65Cd_0.35) and an 18R-structure of Mg₃In found under pressure of 20–55 kb, although the energy differences are small in all the cases. From the analysis of components of the structure-dependent energy, it is concluded that the favorable type of layer stacking is determined predominantly by a contribution from the band-structure energy term of a state with the disordered arrangement of constituent atoms and also that an energy required to the alternation of stacking of layers is apparently smaller than the ordering energy. If a specific layer sequence is characterized by a hexagonality, the alloys vary their sequences in such a way that the hexagonality increases from zero (3R) to unity (2H) as the electron-to-atom ratio of the alloys decreases from 2·3 to 2·0.The Ewald and Madelung constants are calculated for various types of layer structure. Both constants change linearly with hexagonality, without regard to period, symmetry and layer sequence.     

用SiCl4/H2气源沉积多晶硅薄膜光照稳定性的研究

对以SiH₄/H₂及SiCl₄/H₂为源气体、采用 等离子体增强化学气相沉积技术制备的非晶硅薄膜和多晶硅薄膜进行了光照稳定性的研究.实验表明，制备的多晶硅薄膜并没有出现 非晶硅中的光致衰减现象，其光电导、暗电导在光照过程中没有下降反而有所上升且电导率 变化快慢受氢稀释度的制约.多晶硅薄膜的光照稳定性可能来源于高的晶化度及Cl元素的存在. 关键词： 多晶硅薄膜 稳恒光电导效应 晶界 光致衰退效应     

ToF-SIMS study of gold/phthalocyanine interface

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) was used to characterize the interface between thin molecular film (metal-free phthalocyanine, H₂Pc) and top deposited gold layer. Such inorganic-on-organic interface is widely employed in molecular electronics and considered in numerous studies on contact phenomena in phthalocyanine-based devices. Analysis of ToF-SIMS data during the depth profiling and comparison of two different methods used for deposition of top metal layer (thermal evaporation vs. magnetron sputtering) reveal peculiar structural features of this interface. In particular, oxidation of molecules near the interface is accompanied by the mutual diffusion of components when Au layer is deposited by thermal evaporation. This diffusion leads to the saturation of metallic layer with organic species and hence to its vertical expansion. Both geometry and chemistry of Au/H₂Pc interface can be modified by varying the deposition method.     

Enhanced low-field-magnetoresistance and electro-magnetic behavior of La0.7Sr0.3MnO3/BaTiO3 composites

We report the structural, magentoresistance and electro-magnetic properties of ferromagnet–ferroelectric–type (1−x)La_0.7Sr_0.3MnO₃/xBaTiO₃ (with x=0.0%, 3.0%, 6.0%, 12%, 15.0% and 18.0%, in wt%) composites fabricated through a solid-state reaction method combined with a high energy milling method. The insulator–metal transition temperature shifts to a lower temperature and resistivity increases while the feromagnetic–paramagnetic transition temperature remains almost unchanged with the increase of BaTiO₃ content. Magnetoresistance of the composites at an applied magnetic field H=3 kOe is enhanced in the wide temperature ranges with the introduction of BaTiO₃, which could be explained by the enhanced spin polarized tunneling effect induced by the introduction of BaTiO₃. The low-field magnetoresistance of the composite is analyzed in the light of a phenomenological model based on the spin polarized tunneling at the grain boundaries. Furthermore, the temperature dependence of resistivity for this series has been best-fitted by using the adiabatic small polaron and variable range hopping models. These models may be used to explain effect of BTO on the electronic transport properties on high temperature paramagnetic insulating region.     

Electrochemical characterisation of the Pt/YSZ interface exposed to a reactive gas phase

The Pt/yttria-stabilized cubic zirconia (YSZ) interface exposed to a reactive gas was characterised by solid electrolyte potentiometry and cyclic voltammetry. The catalytic reactions included total combustion of C₃H₈ and C₃H₆ to CO₂ and H₂O as well as NO reduction by C₃H₆ in the presence of O₂ under oxygen-rich and stoichiometric conditions. The solid electrolyte potentiometry as a function of the temperature in C₃H_x/O₂ (with x=6 or 8) reflected the catalytic properties of Pt for C₃H_x oxidation. In C₃H₆/NO/O₂, the reduction of NO was evidenced below 300 °C. The cyclic voltammetry evidenced the formation of an oxygen chemisorbed layer on the Pt surface under anodic potential. Propane had no effect on this chemisorbed layer, whereas propene weakened significantly the strength of this Pt–O bond. Addition of NO to C₃H₆/O₂ led to the disappearing of this chemisorbed layer. The use of solid electrolyte potentiometry in conjunction with cyclic voltammetry allowed us to determine the surface oxidation state of Pt during the catalytic reactions.     

Electrode reaction at platinum / ceria surface modified YSZ interface

The electrode reaction was examined on ceria coated YSZ by a platinum point electrode in H₂-H₂O atmosphere at 973 K- 1173 K. The thickness of the ceria coating layer was altered from 0 to 2.5 μm, fabricated by a laser ablation and by a vacuum vapor deposition method on YSZ single crystals. The electrode / electrolyte interface conductivity increased with 1/4 powers ofp(H₂) andp(H₂O) on both ceria coated and non-coated YSZ. The interface conductivity was significantly improved on a thicker ceria coating surface than 1 μm. The effective electrode reaction radius also increased in a thick ceria coating. The¹⁸O/¹⁶O exchange experiment at low oxygen partial pressure revealed that the oxygen surface exchange rate of ceria is not high compared with that of YSZ. It can be concluded that the bulk ionic conduction of ceria makes a more effective contribution to the electrode reaction than the surface catalytic activity in H₂-H₂O atmosphere. Paper presented at the 4th Euroconference on Solid State Ionics, Renvyle, Galway, Ireland, Sept. 13–19, 1997     

Magnetization reversal dependence on magnetic properties of a spin torque oscillator with in-plane anisotropy free layer and orthogonal polarizer

The effect of magnetic properties on magnetization dynamics is studied for a spin torque oscillator (STO) composed of a free layer with an in-plane magnetic anisotropy and a reference layer with a fixed out-of plane magnetization. A transition from damped to uniform oscillations is observed for a critical value of saturation magnetization M_S). In the uniform oscillations regime, the frequency is inversely proportional to M_S. Similarly, the critical current for achieving uniform oscillations is investigated as a function of free layer intrinsic properties. In a second part of the study, the magnetostatic field (H_m) from the reference layer is considered and it is revealed that the out-of plane component of magnetization has a strong dependence on H_m. For a particular configuration, H_m could reduce the out-of plane component maximizing thus the out-put signal of the STO.