Charge compensation and Ce3+ formation in trivalent doping of the CeO2(110) surface: The key role of dopant ionic radius

In this paper, we use density functional theory corrected for on-site Coulomb interactions (DFT + U) and hybrid DFT (HSE06 functional) to study the defects formed when the ceria (110) surface is doped with a series of trivalent dopants, namely, Al3+, Sc3+, Y3+, and In 3+. Using the hybrid DFT HSE06 exchange-correlation functional as a benchmark, we show that doping the (110) surface with a single trivalent ion leads to formation of a localized MCe / + O O • (M = the 3+ dopant), O- hole state, confirming the description found with DFT + U. We use DFT + U to investigate the energetics of dopant compensation through formation of the 2MCe ′ +VO ̈ defect, that is, compensation of two dopants with an oxygen vacancy. In conjunction with earlier work on La-doped CeO2, we find that the stability of the compensating anion vacancy depends on the dopant ionic radius. For Al3+, which has the smallest ionic radius, and Sc3+ and In3+, with intermediate ionic radii, formation of a compensating oxygen vacancy is stable. On the other hand, the Y3+ dopant, with an ionic radius close to that of Ce4+, shows a positive anion vacancy formation energy, as does La3+, which is larger than Ce4+ (J. Phys.: Condens. Matter 2010, 20, 135004). When considering the resulting electronic structure, in Al3+ doping, oxygen hole compensation is found. However, Sc 3+, In3+, and Y3+ show the formation of a reduced Ce3+ cation and an uncompensated oxygen hole, similar to La3+. These results suggest that the ionic radius of trivalent dopants strongly influences the final defect formed when doping ceria with 3+ cations. In light of these findings, experimental investigations of these systems will be welcome.

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.

A spectral multiscale method for wave propagation analysis: Atomistic-continuum coupled simulation

In this paper, we present a new multiscale method which is capable of coupling atomistic and continuum domains for high frequency wave propagation analysis. The problem of non-physical wave reflection, which occurs due to the change in system description across the interface between two scales, can be satisfactorily overcome by the proposed method. We propose an efficient spectral domain decomposition of the total fine scale displacement along with a potent macroscale equation in the Laplace domain to eliminate the spurious interfacial reflection. We use Laplace transform based spectral finite element method to model the macroscale, which provides the optimum approximations for required dynamic responses of the outer atoms of the simulated microscale region very accurately. This new method shows excellent agreement between the proposed multiscale model and the full molecular dynamics (MD) results. Numerical experiments of wave propagation in a 1D harmonic lattice, a 1D lattice with Lennard-Jones potential, a 2D square Bravais lattice, and a 2D triangular lattice with microcrack demonstrate the accuracy and the robustness of the method. In addition, under certain conditions, this method can simulate complex dynamics of crystalline solids involving different spatial and/or temporal scales with sufficient accuracy and efficiency. (C) 2014 Elsevier B.V. All rights reserved.

Wave propagation analysis in adhesively bonded composite joints using the wavelet spectral finite element method

A wavelet spectral finite element (WSFE) model is developed for studying transient dynamics and wave propagation in adhesively bonded composite joints. The adherands are formulated as shear deformable beams using the first order shear deformation theory (FSDT) to obtain accurate results for high frequency wave propagation. Equations of motion governing wave motion in the bonded beams are derived using Hamilton's principle. The adhesive layer is modeled as a line of continuously distributed tension/compression and shear springs. Daubechies compactly supported wavelet scaling functions are used to transform the governing partial differential equations from time domain to frequency domain. The dynamic stiffness matrix is derived under the spectral finite element framework relating the nodal forces and displacements in the transformed frequency domain. Time domain results for wave propagation in a lap joint are validated with conventional finite element simulations using Abaqus. Frequency domain spectrum and dispersion relation results are presented and discussed. The developed WSFE model yields efficient and accurate analysis of wave propagation in adhesively-bonded composite joints. (C) 2014 Elsevier Ltd. All rights reserved.

A New Version of Smoothed Point Method to Simulate Linear Elastic Wave Propagation

By using the kernel function of the smoothed particle hydrodynamics (SPH) and modification of statistical volumes of the boundary points and their kernel functions, a new version of smoothed point method is established for simulating elastic waves in solid. With the simplicity of SPH kept, the method is easy to handle stress boundary conditions, especially for the transmitting boundary condition. A result improving by de-convolution is also proposed to achieve high accuracy under a relatively large smooth length. A numerical example is given and compared favorably with the analytical solution.

Improved Analysis Method for Wave-Induced Pipeline Stability on Sandy Seabed

The existing Det Norske Veritas DNV Recommended Practice RP E305 for pipeline on-bottom stability is mainly based on the pipe–soil interaction model reported by Wagner et al. in 1987, and the wake model reported by Lambrakos et al. in 1987, to calculate the soil resistance and the hydrodynamic forces upon pipeline, respectively. Unlike the methods in the DNV Practice, in this paper, an improved analysis method is proposed for the on-bottom stability of a submarine pipeline, which is based on the relationships between Um/ gD 0.5 and Ws / D2 for various restraint conditions obtained by the hydrodynamic loading experiments, taking into account the coupling effects between wave, pipeline, and sandy seabed. The analysis procedure is illustrated with a detailed flow chart. A comparison is made between the submerged weights of pipeline predicted with the DNV Practice and those with the new method. The proposed analysis method may provide a helpful tool for the engineering practice of pipeline on-bottom stability design.