Non-destructive thermal wave method applied to study thermal properties of fast setting time endodontic cement

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Electromagnetic Wave Scattering by Schwarzschild Black Holes

We analyze the scattering of a planar monochromatic electromagnetic wave incident upon a Schwarzschild black hole. We obtain accurate numerical results from the partial wave method for the electromagnetic scattering cross section and show that they are in excellent agreement with analytical approximations. The scattering of electromagnetic waves is compared with the scattering of scalar, spinor, and gravitational waves. We present a unified picture of the scattering of all massless fields for the first time.

Determinação do módulo de elasticidade em madeira laminada colada por meio de ensaio não destrutivo (''stress wave timer'')

As vigas estruturais de madeira são formas racionais do emprego da madeira na construção de estruturas, sendo obtidas pela associação de peças serradas e permitindo a utilização de tábuas com seções e comprimentos variados, além de combinações com madeira de qualidade diferenciada. Para atingir a resistência máxima de uma viga de madeira laminada colada, pode-se utilizar a classificação mecânica das peças por meio dinâmico. O objetivo deste estudo foi estabelecer correlação entre os métodos estático e dinâmico de classificação de vigas de madeira laminada. O trabalho foi desenvolvido com o emprego de peças de madeira serrada de Pinus taeda e adesivo resorcina fenolformaldeído. O processo de fabricação das vigas envolveu a classificação das peças, usinagem de emendas, formação das lamelas, montagem e prensagem das vigas. Já os ensaios envolveram a determinação do módulo de elasticidade por meio do ''stress wave method'' e de uma máquina universal de ensaios. Os resultados foram analisados pela análise de regressão do estabelecimento da equação de ajuste de correlação. O sistema de classificação visual utilizado na seleção de peças foi insuficiente para se atingirem os valores máximos de módulo de elasticidade; o posicionamento correto das lamelas por meio do método dinâmico de classificação teve como consequência direta o aumento do módulo de elasticidade da viga, e houve baixa correlação entre as formas de obtenção do módulo de elasticidade das vigas, não sendo possível a elaboração de equação adequada entre os métodos testados.

Study of the calibration method of pressure-velocity probes and its application in a field of progressive plane waves

This dissertation presents a calibration procedure for a pressure velocity probe. The dissertation is divided into four main chapters. The first chapter is divided into six main sections. In the firsts two, the wave equation in fluids and the velocity of sound in gases are calculated, the third section contains a general solution of the wave equation in the case of plane acoustic waves. Section four and five report the definition of the acoustic impedance and admittance, and the practical units the sound level is measured with, i.e. the decibel scale. Finally, the last section of the chapter is about the theory linked to the frequency analysis of a sound wave and includes the analysis of sound in bands and the discrete Fourier analysis, with the definition of some important functions. The second chapter describes different reference field calibration procedures that are used to calibrate the P-V probes, between them the progressive plane wave method, which is that has been used in this work. Finally, the last section of the chapter contains a description of the working principles of the two transducers that have been used, with a focus on the velocity one. The third chapter of the dissertation is devoted to the explanation of the calibration set up and the instruments used for the data acquisition and analysis. Since software routines were extremely important, this chapter includes a dedicated section on them and the proprietary routines most used are thoroughly explained. Finally, there is the description of the work that has been done, which is identified with three different phases, where the data acquired and the results obtained are presented. All the graphs and data reported were obtained through the Matlab® routine. As for the last chapter, it briefly presents all the work that has been done as well as an excursus on a new probe and on the way the procedure implemented in this dissertation could be applied in the case of a general field.

Analysis of irregular microstrip structures using a full wave MoM scheme

[EN]This article presents the results obtained in the analysis of irregular microstrip structures using a full wave method of moments scheme. The irregular microstrip structures are divided into rectangular subdomains. The EFIE is discretized an solved over the subdomains using a Galerkin type scheme. Base and weight functions are piece wise sinusoidals (PWS) or triangular. Delta gap voltage generators are used as sources]. Green functions are computed using a freely available library developed by our research group. All the calculations are carried out in the so called ”spatial domain” so there is no need of using regular grids during the discretization process.

Biaxial strain-induced suppression of spinodal decomposition in GaMnAs and GaCrAs

The thermodynamic properties of the magnetic semiconductors GaMnAs and GaCrAs are studied under biaxial strain. The calculations are based on the projector augmented wave method combined with the generalized quasichemical approach to treat the disorder and composition effects. Considering the influence of biaxial strain, we find a tendency to the suppression of binodal decomposition mainly for GaMnAs under compressive strain. For a substrate with a lattice constant 5% smaller than the one of GaAs, for GaMnAs, the solubility limit increases up to 40%. Thus, the strain can be a useful tool for tailoring magnetic semiconductors to the formation or not of embedded nanoclusters. (C) 2010 American Institute of Physics. [doi:10.1063/1.3448025]

Quantum confinement effects on Mn-doped InAs nanocrystals: A first-principles study

We studied the effect of quantum confinement in Mn-doped InAs nanocrystals using theoretical methods. We observe that the stability of the impurities decreases with the size of the nanocrystals, making doping more difficult in small nanoparticles. Substitutional impurities are always more stable than interstitial ones, independent of the size of the nanocrystal. There is also a decrease in the energy difference between the high and low spin configurations, indicating that the critical temperature should decrease with the size of the nanoparticles, in agreement with experimental observations and in detriment to the development of functional spintronic devices with doped nanocrystals. Codoping with acceptors or saturating the nanocrystals with molecules that insert partially empty levels in the energy gap should be an efficient way to increase T(C).

Comparative study of the adsorption and dissociation of vinylacetic acid and acrylic acid on silicon (001)

In this work, we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acrylic acid (AAc) and vinylacetic acid (VAA) on the silicon surface. Our total energy calculations support the proposed experimental process, as it indicates that the chemisorption of the molecule is as follows: The gas phase VAA (AAc) adsorbs molecularly to the electrophilic surface Si atom and then dissociates into H(2)C = CH - COO and H, bonded to the electrophilic and nucleophilic surface silicon dimer atoms, respectively. The activation energy for both processes correspond to thermal activations that are smaller than the usual growth temperature. In addition, the electronic structure, calculated vibrational modes, and theoretical scanning tunneling microscopy images are discussed, with a view to contribute to further experimental investigations.

Scattering of sound waves by a canonical acoustic hole

This is a study of a monochromatic planar perturbation impinging upon a canonical acoustic hole. We show that acoustic hole scattering shares key features with black hole scattering. The interference of wave fronts passing in opposite senses around the hole creates regular oscillations in the scattered intensity. We examine this effect by applying a partial wave method to compute the differential scattering cross section for a range of incident wavelengths. We demonstrate the existence of a scattering peak in the backward direction, known as the glory. We show that the glory created by the canonical acoustic hole is approximately 170 times less intense than the glory created by the Schwarzschild black hole, for equivalent horizon-to-wavelength ratios. We hope that direct experimental observations of such effects may be possible in the near future.

Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters

The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their chemical and physical properties as a function of diameter, shape, surface termination, as well as to understand the mechanism of bulk formation. Due to the wide use of metal systems in our modern life, the accurate determination of the properties of 3d, 4d, and 5d metal clusters poses a huge problem for nanoscience. In this work, we report a density functional theory study of the atomic structure, binding energies, effective coordination numbers, average bond lengths, and magnetic properties of the 3d, 4d, and 5d metal (30 elements) clusters containing 13 atoms, M(13). First, a set of lowest-energy local minimum structures (as supported by vibrational analysis) were obtained by combining high-temperature first- principles molecular-dynamics simulation, structure crossover, and the selection of five well-known M(13) structures. Several new lower energy configurations were identified, e. g., Pd(13), W(13), Pt(13), etc., and previous known structures were confirmed by our calculations. Furthermore, the following trends were identified: (i) compact icosahedral-like forms at the beginning of each metal series, more opened structures such as hexagonal bilayerlike and double simple-cubic layers at the middle of each metal series, and structures with an increasing effective coordination number occur for large d states occupation. (ii) For Au(13), we found that spin-orbit coupling favors the three-dimensional (3D) structures, i.e., a 3D structure is about 0.10 eV lower in energy than the lowest energy known two-dimensional configuration. (iii) The magnetic exchange interactions play an important role for particular systems such as Fe, Cr, and Mn. (iv) The analysis of the binding energy and average bond lengths show a paraboliclike shape as a function of the occupation of the d states and hence, most of the properties can be explained by the chemistry picture of occupation of the bonding and antibonding states.

Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces

The origin of the unique geometry for nitric oxide (NO) adsorption on Pd(111) and Pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics at finite temperature. We found that at low coverage, the adsorption geometry is determined by electronic interactions, depending sensitively on the adsorption sites and coverages, and the effect of temperature on geometries is significant. At coverage of 0.25 monolayer (ML), adsorbed NO at hollow sites prefer an upright configuration, while NO adsorbed at top sites prefer a tilting configuration. With increase in the coverage up to 0.50 ML, the enhanced steric repulsion lead to the tilting of hollow NO. We found that the tilting was enhanced by the thermal effects. At coverage of 0.75 ML with p(2 x 2)-3NO(fcc+hcp+top) structure, we found that there was no preferential orientation for tilted top NO. The interplay of the orbital hybridization, thermal effects, steric repulsion, and their effects on the adsorption geometries were highlighted at the end.

Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation

In this work, we report a density functional theory study of nitric oxide (NO) adsorption on close-packed transition metal (TM) Rh(111), Ir(111), Pd(111) and Pt(111) surfaces in terms of adsorption sites, binding mechanism and charge transfer at a coverage of Theta(NO) = 0.25, 0.50, 0.75 monolayer (ML). Based on our study, an unified picture for the interaction between NO and TM(111) and site preference is established, and valuable insights are obtained. At low coverage (0.25 ML), we find that the interaction of NO/TM(111) is determined by an electron donation and back-donation process via the interplay between NO 5 sigma/2 pi* and TM d-bands. The extent of the donation and back-donation depends critically on the coordination number (adsorption sites) and TM d-band filling, and plays an essential role for NO adsorption on TM surfaces. DFT calculations shows that for TMs with high d-band filling such as Pd and Pt, hollow-site NO is energetically the most favorable, and top-site NO prefers to tilt away from the normal direction. While for TMs with low d-band filling (Rh and Ir), top-site NO perpendicular to the surfaces is energetically most favorable. Electronic structure analysis show that irrespective of the TM and adsorption site, there is a net charge transfer from the substrate to the adsorbate due to overwhelming back-donation from the TM substrate to the adsorbed NO molecules. The adsorption-induced change of the work function with respect to bare surfaces and dipole moment is however site dependent, and the work function increases for hollow-site NO, but decreases for top-site NO, because of differences in the charge redistribution. The interplay between the energetics, lateral interaction and charge transfer, which is element dependent, rationalizes the structural evolution of NO adsorption on TM(111) surfaces in the submonolayer regime.

Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6)

Transparent conducting oxides (TCO) are widely used in technological applications ranging from photovoltaics to thin-film transparent field-effect transistors. In this work we report a first-principles investigation, based on density-functional theory, of the atomic and electronic properties of Ga(2)O(3)(ZnO)(6) (GZO(6)), which is a promising candidate to be used as host oxide for wide band gap TCO applications. We identify a low-energy configuration for the coherent distribution of the Ga and Zn atoms in the cation positions within the experimentally reported orthorhombic GZO(6) structure. Four Ga atoms are located in four-fold sites, while the remaining 12 Ga atoms in the unit cell form four shared Ga agglomerates (a motif of four atoms). The Zn atoms are distributed in the remaining cation sites with effective coordination numbers from 3.90 to 4.50. Furthermore, we identify the natural formation of twin-boundaries in GZO(6), which can explain the zigzag modulations observed experimentally by high-resolution transmission electron microscopy in GZO(n) (n=9). Due to the intrinsic twin-boundary formation, polarity inversion in the ZnO tetrahedrons is present which is facilitated by the formation of the Ga agglomerates. Our analysis shows that the formation of fourfold Ga sites and Ga agglomerates are stabilized by the electronic octet rule, while the distribution of Ga atoms and the formation of the twin-boundary help alleviate excess strain. Finally we identify that the electronic properties of GZO(6) are essentially determined by the electronic properties of ZnO, i.e., there are slight changes in the band gap and optical absorption properties.

Atomistic origins of the phase transition mechanism in Ge(2)Sb(2)Te(5)

The fast and reversible phase transition mechanism between crystalline and amorphous phases of Ge(2)Sb(2)Te(5) has been in debate for several years. Through employing first-principles density functional theory calculations, we identify a direct structural link between the metastable crystalline and amorphous phases. The phase transition is driven by the displacement of Ge atoms along the rocksalt [111] direction from stable octahedron to high energy unstable tetrahedron sites close to the intrinsic vacancy regions, which generates a high energy intermediate phase between metastable and amorphous phases. Due to the instability of Ge at the tetrahedron sites, the Ge atoms naturally shift away from those sites, giving rise to the formation of local-ordered fourfold motifs and the long-range structural disorder. Intrinsic vacancies, which originate from Sb(2)Te(3), lower the energy barrier for Ge displacements, and hence, their distribution plays an important role in the phase transition. The high energy intermediate configuration can be obtained experimentally by applying an intense laser beam, which overcomes the thermodynamic barrier from the octahedron to tetrahedron sites. The high figure of merit of Ge(2)Sb(2)Te(5) is achieved from the optimal combination of intrinsic vacancies provided by Sb(2)Te(3) and the instability of the tetrahedron sites provided by GeTe.

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

First-principles density-functional theory studies have reported open structures based on the formation of double simple-cubic (DSC) arrangements for Ru(13), Rh(13), Os(13), and Ir(13), which can be considered an unexpected result as those elements crystallize in compact bulk structures such as the face-centered cubic and hexagonal close-packed lattices. In this work, we investigated with the projected augmented wave method the dependence of the lowest-energy structure on the local and semilocal exchange-correlation (xc) energy functionals employed in density-functional theory. We found that the local-density approximation (LDA) and generalized-gradient formulations with different treatment of the electronic inhomogeneities (PBE, PBEsol, and AM05) confirm the DSC configuration as the lowest-energy structure for the studied TM(13) clusters. A good agreement in the relative total energies are obtained even for structures with small energy differences, e. g., 0.10 eV. The employed xc functionals yield the same total magnetic moment for a given structure, i.e., the differences in the bond lengths do not affect the moments, which can be attributed to the atomic character of those clusters. Thus, at least for those systems, the differences among the LDA, PBE, PBEsol, and AM05 functionals are not large enough to yield qualitatively different results. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3577999]