First principles calculations for vacancies and antisites in PbSe and PbTe: bulk and nanowire.

The energetic stability and the electronic properties of vacancies (VX) and antisites (XY) in PbSe and PbTe are investigated. PbSe and PbTe are narrow band gap semiconductors and have the potential to be used in infrared detectors, laser, and diodes. They are also of special interest for thermoelectric devices (TE). The calculations are based in the Density Functional Theory (DFT) and the General Gradient Approximation (GGA) for the exchange-correlation term, as implemented in the VASP code. The core and valence electrons are described by the Projected Augmented Wave (PAW) and the Plane Wave (PW) methods, respectively. The defects are studied in the bulk and nanowire (NW) system. Our results show that intrinsec defects (vacancies and antisites) in PbTe have lower formation energies in the NW as compared to the bulk and present a trend in migrate to the surface of the NW. For the PbSe we obtain similar results when compare the formation energy for the bulk and NW. However, the Pb vacancy and the antisites are more stable in the core of the NW. The intrinsec defects are shallow defects for the bulk system. For both PbSe and PbTe VPb is a shallow acceptor defect and VSe and VT e are shallow donor defects for the PbSe and PbTe, respectively. Similar electronic properties are observed for the antisites. For the Pb in the anion site we obtain an n-type semiconductor for both PbSe and PbTe, SeP b is a p-type for the PbSe, and T eP b is a n-type for PbTe. Due the quantum con¯nement effects present in the NW (the band gap open), these defects have different electronic properties for the NW as compared to the bulk. Now these defects give rise to electronic levels in the band gap of the PbTe NW and the VT e present a metallic character. For the PbSe NW a p-type and a n-type semiconductor is obtained for the VP b and P bSe, respectively. On the other hand, deep electronic levels are present in the band gap for the VSe and SePb. These results show that due an enhanced in the electronic density of states (DOS) near the Fermi energy, the defective PbSe and PbTe are candidates for efficient TE devices.

Effectiveness of a nondestructive evaluation technique for assessing standing timber quality

The research presented in this thesis was conducted to further the development of the stress wave method of nondestructively assessing the quality of wood in standing trees. The specific objective of this research was to examine, in the field, use of two stress wave nondestructive assessment techniques. The first technique examined utilizes a laboratory-built measurement system consisting of commercially available accelerometers and a digital storage oscilloscope. The second technique uses a commercially available tool that incorporates several technologies to determine speed of stress wave propagation in standing trees. Field measurements using both techniques were conducted on sixty red pine trees in south-central Wisconsin and 115 ponderosa pine trees in western Idaho. After in-situ measurements were taken, thirty tested red pine trees were felled and a 15-foot-long butt log was obtained from each tree, while all tested ponderosa pine trees were felled and an 8 1/2 -foot-long butt log was obtained, respectively. The butt logs were sent to the USDA Forest Products Laboratory and nondestructively tested using a resonance stress wave technique. Strong correlative relationships were observed between stress wave values obtained from both field measurement techniques. Excellent relationships were also observed between standing tree and log speed-of-sound values.

In situ acoustic methods to estimate the physical and mechanical aging of oriented strand board

Following the success achieved in previous research projects usin non-destructive methods to estimate the physical and mechanical aging of particle and fibre boards, this paper studies the relationships between aging, physical and mechanical changes, using non-destructive measurements of oriented strand board (OSB). 184 pieces of OSB board from a French source were tested to analyze its actual physical and mechanical properties. The same properties were estimated using acoustic non-destructive methods (ultrasound and stress wave velocity) during a physical laboratory aging test. Measurements were recorded of propagation wave velocity with the sensors aligned, edge to edge, and forming an angle of 45 degrees, with both sensors on the same face of the board. This is because aligned measures are not possible on site. The velocity results are always higher in 45 degree measurements. Given the results of statistical analysis, it can be concluded that there is a strong relationship between acoustic measurements and the decline in physical and mechanical properties of the panels due to aging. The authors propose several models to estimate the physical and mechanical properties of board, as well as their degree of aging. The best results are obtained using ultrasound, although the difference in comparison with the stress wave method is not very significant. A reliable prediction of the degree of deterioration (aging) of board is presented.

Uso de metamaterial em antenas de microfita com supercondutor

Metamaterials have attracted great attention in recent decades, due to their electromagnetic properties which are not found in nature. Since metamaterials are now synthesized by the insertion of artificially manufactured inclusions in a specified homogeneous medium, it became possible for the researcher to work with a wide collection of independent parameters, for example, the electromagnetic properties of the material. An investigation of the properties of ring resonators was performed as well as those of metamaterials. A study of the major theories that clearly explain superconductivity was presented. The BCS theory, London Equations and the Two-Fluid Model are theories that support the application of superconducting microstrip antennas. Therefore, this thesis presents theoretical, numerical and experimental-computational analysis using full-wave formalism, through the application of the Transverse Transmission Line – LTT method applied in the Fourier Transform Domain (FTD). The LTT is a full wave method, which, as a rule, obtains the electromagnetic fields in terms of the transverse components of the structure. The inclusion of the superconducting patch is performed using the complex resistive boundary condition. Results of resonant frequency as a function of antenna parameters are obtained. To validate the analysis, computer programs were developed using Fortran, simulations were created using the commercial software, with curves being drawn using commercial software and MATLAB, in addition to comparing the conventional patch with the superconductor as well as comparing a metamaterial substrate with a conventional one, joining the substrate with the patch, observing what improves on both cas

Desenvolvimento da célula base de microestruturas periódicas de compósitos sob otimização topológica

This thesis develops a new technique for composite microstructures projects by the Topology Optimization process, in order to maximize rigidity, making use of Deformation Energy Method and using a refining scheme h-adaptative to obtain a better defining the topological contours of the microstructure. This is done by distributing materials optimally in a region of pre-established project named as Cell Base. In this paper, the Finite Element Method is used to describe the field and for government equation solution. The mesh is refined iteratively refining so that the Finite Element Mesh is made on all the elements which represent solid materials, and all empty elements containing at least one node in a solid material region. The Finite Element Method chosen for the model is the linear triangular three nodes. As for the resolution of the nonlinear programming problem with constraints we were used Augmented Lagrangian method, and a minimization algorithm based on the direction of the Quasi-Newton type and Armijo-Wolfe conditions assisting in the lowering process. The Cell Base that represents the composite is found from the equivalence between a fictional material and a preescribe material, distributed optimally in the project area. The use of the strain energy method is justified for providing a lower computational cost due to a simpler formulation than traditional homogenization method. The results are presented prescription with change, in displacement with change, in volume restriction and from various initial values of relative densities.

An efficient parallel MoM to analyze microstrip structures

[EN]The increasing use of microstrip technology require more accurate analysis methods like full wave method of moments. However, this involves a great computational effort. To reduce the computation time, an alternative parallel method to analyze irregular microstrip structures is presented in this paper. This method calculates the unknown surface current on the planar structure trough a irregular rectangular division using basis and weighted functions. The parallel algorithm performs the calculus of a [Z] matrix and then solves the system using current densities as the unknowns. This parallel program was implemented in the IBM-SP2 using MPI library.

Desenvolvimento de uma bancada para a realização de ensaios de auto-amortecimento em cabos condutores de energia elétrica

Dissertação (mestrado)—Universidade de Brasília, Faculdade de Tecnologia, Departamento de Engenharia Mecânica, 2015.

The partition of unity finite element method for elastic wave propagation in Reissner-Mindlin plates

This paper reports a numerical method for modelling the elastic wave propagation in plates. The method is based on the partition of unity approach, in which the approximate spectral properties of the infinite dimensional system are embedded within the space of a conventional finite element method through a consistent technique of waveform enrichment. The technique is general, such that it can be applied to the Lagrangian family of finite elements with specific waveform enrichment schemes, depending on the dominant modes of wave propagation in the physical system. A four-noded element for the Reissner-indlin plate is derived in this paper, which is free of shear locking. Such a locking-free property is achieved by removing the transverse displacement degrees of freedom from the element nodal variables and by recovering the same through a line integral and a weak constraint in the frequency domain. As a result, the frequency-dependent stiffness matrix and the mass matrix are obtained, which capture the higher frequency response with even coarse meshes, accurately. The steps involved in the numerical implementation of such element are discussed in details. Numerical studies on the performance of the proposed element are reported by considering a number of cases, which show very good accuracy and low computational cost. Copyright (C)006 John Wiley & Sons, Ltd.

Time-domain-finite-wave analysis of the engine exhaust system by means of the stationary-frame method of characteristics. Part I. Theory

Time-domain-finite-wave analysis of the engine exhaust system is usually done using the method of characteristics. This makes use of either the moving frame method, or the stationary frame method. The stationary frame method is more convenient than its counterpart inasmuch as it avoids the tedium of graphical computations. In this paper (part I), the stationary-frame computational scheme along with the boundary conditions has been implemented. The analysis of a uniform tube, cavity-pipe junction including the engine and the radiation ends, and also the simple area discontinuities has been presented. The analysis has been done accounting for wall friction and heat-transfer for a one-dimensional unsteady flow. In the process, a few inconsistencies in the formulations reported in the literature have been pointed out and corrected. In the accompanying paper (part II) results obtained from the simulation are shown to be in good agreement with the experimental observations.

Time-domain-finite-wave analysis of the engine exhaust system by means of the stationary-frame method of characteristics. Part II. Computed results and experimental corroboration thereof

Time-domain-finite-wave analysis of engine exhaust systems is usually carried out by means of the method of characteristics. The theory and the computational details of the stationary-frame method have been worked out in the accompanying paper (part I). In this paper (part II), typical computed results are given and discussed. A setup designed for experimental corroboration is described. The results obtained from the simulation are found to be in good agreement with experimental observations.

A characteristic based numerical method with tracking for nonlinear wave equations

Many physical problems can be modeled by scalar, first-order, nonlinear, hyperbolic, partial differential equations (PDEs). The solutions to these PDEs often contain shock and rarefaction waves, where the solution becomes discontinuous or has a discontinuous derivative. One can encounter difficulties using traditional finite difference methods to solve these equations. In this paper, we introduce a numerical method for solving first-order scalar wave equations. The method involves solving ordinary differential equations (ODEs) to advance the solution along the characteristics and to propagate the characteristics in time. Shocks are created when characteristics cross, and the shocks are then propagated by applying analytical jump conditions. New characteristics are inserted in spreading rarefaction fans. New characteristics are also inserted when values on adjacent characteristics lie on opposite sides of an inflection point of a nonconvex flux function, Solutions along characteristics are propagated using a standard fourth-order Runge-Kutta ODE solver. Shocks waves are kept perfectly sharp. In addition, shock locations and velocities are determined without analyzing smeared profiles or taking numerical derivatives. In order to test the numerical method, we study analytically a particular class of nonlinear hyperbolic PDEs, deriving closed form solutions for certain special initial data. We also find bounded, smooth, self-similar solutions using group theoretic methods. The numerical method is validated against these analytical results. In addition, we compare the errors in our method with those using the Lax-Wendroff method for both convex and nonconvex flux functions. Finally, we apply the method to solve a PDE with a convex flux function describing the development of a thin liquid film on a horizontally rotating disk and a PDE with a nonconvex flux function, arising in a problem concerning flow in an underground reservoir.

Guided-wave based structural health monitoring of built-up composite structures using spectral finite element method

The paper discusses basically a wave propagation based method for identifying the damage due to skin-stiffener debonding in a stiffened structure. First, a spectral finite element model (SFEM) is developed for modeling wave propagation in general built-up structures, using the concept of assembling 2D spectral plate elements and the model is then used in modeling wave propagation in a skin-stiffener type structure. The damage force indicator (DFI) technique, which is derived from the dynamic stiffness matrix of the healthy stiffened structure (obtained from the SFEM model) along with the nodal displacements of the debonded stiffened structure (obtained from 2D finite element model), is used to identify the damage due to the presence of debond in a stiffened structure.

Wave propagation analysis in laminated composite plates with transverse cracks using the wavelet spectral finite element method

This paper presents a newly developed wavelet spectral finite element (WFSE) model to analyze wave propagation in anisotropic composite laminate with a transverse surface crack penetrating part-through the thickness. The WSFE formulation of the composite laminate, which is based on the first-order shear deformation theory, produces accurate and computationally efficient results for high frequency wave motion. Transverse crack is modeled in wavenumber-frequency domain by introducing bending flexibility of the plate along crack edge. Results for tone burst and impulse excitations show excellent agreement with conventional finite element analysis in Abaqus (R). Problems with multiple cracks are modeled by assembling a number of spectral elements with cracks in frequency-wavenumber domain. Results show partial reflection of the excited wave due to crack at time instances consistent with crack locations. (C) 2014 Elsevier B.V. All rights reserved.