Electronic and Magnetic Properties of Yttrium-doped Silicon Carbide Nanotubes: Density Functional Theory Investigations

The electronic structure of yttrium-doped Silicon Carbide Nanotubes has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom is bonded strongly on the surface of the nanotube with a binding energy of 2.37 eV and prefers to stay on the hollow site at a distance of around 2.25 angstrom from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 mu(B) due to influence of Y atom on the surface. There is strong hybridization between d orbital of Y with p orbital of Si and C causing a charge transfer from d orbital of the Y atom to the tube. The Fermi level is shifted towards higher energy with finite Density of States for only upspin channel making the system half metallic and magnetic which may have application in spintronic devices.

Red-emitting LaOF:Eu3+ phosphors: Synthesis, structure and their Judd-Ofelt analysis for LED applications

In the present study, we have synthesized a series of La1-xEuxOF (0.01 <= x <= 0.09) phosphors by the conventional solid-state reaction route at relatively low temperature (500 degrees C) and shorter duration of 2 h. The compounds were crystallized in the rhombohedral structure with the space group R-3m (No. 166). Upon UV excitation (254 nm), the photoluminescence spectra exhibit characteristic luminescence D-5(0) -> F-7(J) (J= 1, 2, 3, and 4) intra-4f shell Eu3+ ion transitions. An intense red emission peak at 610 nm was observed due to electric dipole (D-5(0) -> F-7(2)) transition. Judd-Ofelt theory was employed to evaluate various radiative parameters such as radiative emission rates, lifetime, branching and asymmetry ratios. CIE color coordinates confirmed the red emission of the phosphors. The luminescent results reveal that LaOF:Eu3+ phosphor can be used as potential candidate for developing red component in white LED applications. (C) 2015 Elsevier Ltd. All rights reserved.

Structure and Dynamics of Octamethylcyclotetrasiloxane Confined between Mica Surfaces

Using a molecular model for octamethylcydotetrasiloxane (OMCTS), molecular dynamics simulations are carried out to probe the phase state of OMCTS confined between two mica surfaces in equilibrium With a reservoir. Molecular dynamics simulations are carried out for elevations ranging from 5 to 35 K above the melting point for the OMCTS model used in this study. The Helmholtz free energy is, computed for a specific confinement using the :two-phase thermodynamic (2PT) method. Analysis of the in-plane pair correlation functions did not reveal signatures of freezing even under an extreme confinement of two layers. OMCTS is found to orient with a wide distribution of orientations with respect to the mica surface, with a distinct preference for the surface parallel configuration in the contact layers. The self-intermediate scattering function is found to decay with increasing relaxation times as the surface separation is decreased, and the two-step relaxation in the scattering function, a signature of glassy dynamics, distinctly evolves as the temperature is lowered. However, even at 5 K above the melting point, we did not observe a freezing transition and the self-intermediate scattering functions relax within 200 ps for the seven-layered confined system. The self diffusivity and relaxation times obtained from the Kohlrausch-Williams-Watts stretched exponential fits to the late alpha-relaxation exhibit power law scalings with the packing fraction as predicted by mode coupling theory. A distinct discontinuity in the Helmholtz free energy, potential energy, and a sharp change in the local bond order parameter, Q(4), was observed at 230 K for a five-layered system upon cooling, indicative of a first-order transition. A freezing point depression of about 30 K was observed for this five-layered confined system, and at the lower temperatures, contact layers were found to be disordered with long-range order present only in the inner layers. These dynamical signatures indicate that confined OMCTS undergoes a slowdown akin to a fluid approaching a glass transition upon increasing confinement, and freezing under confinement would require substantial subcooling below the bulk melting point of OMCTS.

Density functional theory based study of chlorine doped WS2-metal interface

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS2 with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS2 supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS2. (C) 2016 AIP Publishing LLC.

Dislocation theory of the fracture criterion for anisotropic solids

A dislocation theory of fracture criterion for the mixed dislocation emission and cleavage process in an anisotropic solid is developed in this paper. The complicated cases involving mixed-mode loading are considered here. The explicit formula for dislocations interaction with a semi-infinite crack is obtained. The governing equation for the critical condition of crack cleavage in an anisotropic solid after a number dislocation emissions is established. The effects of elastic anisotropy, crack geometry and load phase angle on the critical energy release rate and the total number of the emitted dislocations at the onset of cleavage are analysed in detail. The analyses revealed that the critical energy release rates can increase to one or two magnitudes larger than the surface energy because of the dislocation emission. It is also found elastic anisotropy and crystal orientation have significant effects on the critical energy release rates. The anisotropic values can be several times the isotropic value in one crack orientation. The values may be as much as 40% less than the isotropic value in another crack orientation and another anisotropy parameter. Then the theory is applied to a fee single crystal. An edge dislocation can emit from the crack tip along the most highly shear stressed slip plane. Crack cleavage can occur along the most highly stressed slip plane after a number of dislocation emissions. Calculation is carried out step by step. Each step we should judge by which slip system is the most highly shear stressed slip system and which slip system has the largest energy release rate. The calculation clearly shows that the crack orientation and the load phase angle have significant effects on the crystal brittle-ductile behaviours.

Growth Mechanism And Joint Structure Of Zno Tetrapods

Regular zinc oxide (ZnO) tetrapods with a flat plane have been obtained on Si(1 0 0) substrate via the chemical vapour deposition approach. The x-ray diffraction result suggests that these tetrapods are all single crystals with a wurtzite structure that grow along the (0 0 0 1) direction and corresponding electron backscatter diffraction analysis reveals the crystal orientation of growth and exposed surface. Furthermore, we find some ZnO tetrapods with some legs off and the angles between every two legs are measured with the aid of scanning electron microscopy and image analysis, which benefit to reveal the structure of ZnO tetrapods joint. The structure model and growth mechanism of ZnO tetrapods are proposed. Besides, the stable model of the interface was obtained through the density-functional theory calculation and the energy needed to break the twin plane junction was calculated as 5.651 J m(-2).

The geometric structure and dynamic properties of lauwerier attractor

 Introduction The strange chaotic attractor (ACS) is an important subject in the nonlinear field. On the basis of the theory of transversal heteroclinic cycles, it is suggested that the strange attractor is the closure of the unstable manifolds of countable infinite hyperbolic periodic points. From this point of view some nonlinear phenomena are explained reasonably. 更多还原

One-dimensional improvement and two-dimensional and 3-dimensional treatments for stable oscillation condition, mode structure and power output in high-speed-flow lasers

For high-speed-flow lasers, the one-dimensional and first-order approximate treatment in[1] under approximation of geometrical optics is improved still within the scope of approx-imation of geometrical optics. The strict accurate results are obtained, and what is more,two- and three-dimensional treatments are done. Thus for two- and three-dimensional cases, thestable oscillation condition, the formulae of power output and analytical expression of modesunder approximation of geometrical optics (in terms of gain function) are derived. Accord-ing to the present theory, one-and two-dimensional calculations for the typical case of Gerry'sexperiment are presented. All the results coincide well with the experiment and are better thanthe results obtained in [1].In addition, the applicable scope of Lee's stable oscillation condition given by [1] is ex-panded; the condition for the approximation of gcometrical optics to be applied to mode con-structure in optical cavity is obtained for the first time and the difference between thiscondition and that for free space is also pointed out in the present work.

Visual impact assessment of small dock & piers: Theory and practice

From a manager’s perspective, oftentimes the publicly held concerns related to small docks and piers are not really related to the environment. They may be more related to visual impacts and aesthetic concerns, a sense of over-development of the shore, or simply change. While individuals may hold personal aesthetic values related to small docks in general or an individual structure in particular, techniques have evolved that appear to provide reproducible, predictive assessments of the visual impacts and aesthetic values of an area and how those might change with development, including an increase in numbers of small docks. These assessments may be used to develop regulatory or non-regulatory methods for the management of small docks based on state or community standards. Visual impact assessments are increasingly used in the regulatory review of proposed development—although this process is still in its infancy as regards small docks and piers. Some political jurisdictions have established visual impact or aesthetic standards as relate to docks and others are in the process of investigating how to go about such an effort. (PDF contains 42 pages)

Adaptive variable structure control law for a variable speed wind turbine

Presentado en el 13th WSEAS International Conference on Automatic Control, Modelling and Simulation, ACMOS'11

Transport Properties And Induced Voltage In The Structure Of Water-Filled Single-Walled Boron-Nitrogen Nanotubes

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Variable structure control for maximum wind power extraction

EuroPES 2009

Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration the diffusion coefficient the dipole orientation and the density distribution and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Topics in bifurcation theory

I. Existence and Structure of Bifurcation Branches

The problem of bifurcation is formulated as an operator equation in a Banach space, depending on relevant control parameters, say of the form G(u,λ) = 0. If dimN(G_u(u_O,λ_O)) = m the method of Lyapunov-Schmidt reduces the problem to the solution of m algebraic equations. The possible structure of these equations and the various types of solution behaviour are discussed. The equations are normally derived under the assumption that G^O_λεR(G^O_u). It is shown, however, that if G^O_λεR(G^O_u) then bifurcation still may occur and the local structure of such branches is determined. A new and compact proof of the existence of multiple bifurcation is derived. The linearized stability near simple bifurcation and "normal" limit points is then indicated.

II. Constructive Techniques for the Generation of Solution Branches

A method is described in which the dependence of the solution arc on a naturally occurring parameter is replaced by the dependence on a form of pseudo-arclength. This results in continuation procedures through regular and "normal" limit points. In the neighborhood of bifurcation points, however, the associated linear operator is nearly singular causing difficulty in the convergence of continuation methods. A study of the approach to singularity of this operator yields convergence proofs for an iterative method for determining the solution arc in the neighborhood of a simple bifurcation point. As a result of these considerations, a new constructive proof of bifurcation is determined.