O uso de sistemas multiprocessados para a resolução de problemas que demandam um grande poder computacional tem se tornado cada vez mais comum. Porém a conversão de programas seqüenciais para programas concorrentes ainda não é uma tarefa trivial. Dentre os fatores que tornam esta tarefa difícil, destacamos a inexistência de um paradigma único e consolidado para a construção de sistemas computacionais paralelos e a existência de várias plataformas de programação para o desenvolvimento de programas concorrentes. Nos dias atuais ainda é impossível isentar o programador da especificação de como o problema será particionado entre os vários processadores. Para que o programa paralelo seja eficiente, o programador deve conhecer a fundo aspectos que norteiam a construção do hardware computacional paralelo, aspectos inerentes à arquitetura onde o software será executado e à plataforma de programação concorrente escolhida. Isto ainda não pode ser mudado. O ganho que podemos obter é na implementação do software paralelo. Esta tarefa pode ser trabalhosa e demandar muito tempo para a depuração, pois as plataformas de programação não possibilitam que o programador abstraia dos elementos de hardware. Tem havido um grande esforço na criação de ferramentas que otimizem esta tarefa, permitindo que o programador se expresse mais fácil e sucintamente quanto à para1elização do programa. O presente trabalho se baseia na avaliação dos aspectos ligados à implementação de software concorrente utilizando uma plataforma de portabilidade chamada High Performance Fortran, aplicado a um problema específico da física: o cálculo da estrutura de bandas de heteroestruturas semicondutoras. O resultado da utilização desta plataforma foi positivo. Obtivemos um ganho de performance superior ao esperado e verificamos que o compilador pode ser ainda mais eficiente do que o próprio programador na paralelização de um programa. O custo inicial de desenvolvimento não foi muito alto, e pode ser diluído entre os futuros projetos que venham a utilizar deste conhecimento pois após a fase de aprendizado, a paralelização de programas se torna rápida e prática. A plataforma de paralelização escolhida não permite a paralelização de todos os tipos de problemas, apenas daqueles que seguem o paradigma de paralelismo por dados, que representam uma parcela considerável dos problemas típicos da Física. / The employment of multiprocessor systems to solve problems that demand a great computational power have become more and more usual. Besides, the conversion of sequential programs to concurrent ones isn\'t trivial yet. Among the factors that makes this task difficult, we highlight the nonexistence of a unique and consolidated paradigm for the parallel computer systems building and the existence of various programming platforms for concurrent programs development. Nowadays it is still impossible to exempt the programmer of the specification about how the problem will be partitioned among the various processors. In order to have an efficient parallel program the programmer have to deeply know subjects that heads the parallel hardware systems building, the inherent architecture where the software will run and the chosen concurrent programming platform. This cannot be changed yet. The gain is supposed to be on the parallel software implementation. This task can be very hard and consume so much time on debugging it, because the programming platforms do not allow the programmer to abstract from the hardware elements. It has been a great effort in the development of tools that optimize this task, allowing the programmer to work easily and briefly express himself concerning the software parallelization. The present work is based on the evaluation of aspects linked to the concurrent software implementation using a portability platform called High Performance Fortran, applied to a physics specific problem: the calculus of semiconductor heterostructures? valence band structure. The result of the use of this platform use was positive. We obtained a performance gain superior than we expected and we could assert that the compiler is able to be more effective than the programmer on the paralelization of a program. The initial development cost wasn\'t so high and it can be diluted between the next projects that would use the acquired knowledge, because after the learning phase, the programs parallelization task becomes quick and practical. The chosen parallelization platform does not allow the parallelization of all kinds of problems, but just the ones that follow the data parallelism paradigm that represents a considerable parcel of tipical Physics problems.

Estruturas semicondutoras com dopagem planar são sistemas de considerável interesse tanto para a a pesquisa básica como para a aplicação em dispositivos. Neste trabalho caracterizamos estruturas semicondutoras com dopagem planar tipo n ou p, utilizando técnicas de espectroscopia ótica tais como fotoluminescencência (PL) e fotoluminescência-excitação (PLE). As amostras foram crescidas com a técnica de Epitaxia por Feixe Molecular (BEM, Molecular Beam Epitaxy) no Laboratório de Novos Materiais Semicondutores (LNMS) do IFUSP, com exceção das amostras com dopagem planar tipo p que foram crescidas nos laboratórios do Departamento de Física da Universidade Federal de Minas Gerais. Investigamos as propriedades eletrônicas de super-redes de GaAs com dopagem planar de silício, em função da concentração dos átomos dopantes, mantendo-se fixa a distância entre os planos de dopagem. Através da comparação de nossos resultados experimentais com os de cálculos autoconsistentes da estrutura eletrônica das super-redes, identificamos a origem de todas as emissões observadas nos espectros de PL. As emissões principais (denominada bandas B) foram identificadas como oriundas do processo de recombinação radiativa dos portadores do gás bidimensional de elétrons (2DEG) com buracos fotogerados na banda de valência. Outras emissões (denominadas bandas A) foram associadas com o processo de recombinação dos elétrons do 2DEG com impurezas de Carbono. Analisamos também amostras de poços quânticos de InGaAs/GaAs com dopagem planar de Silício. Nestes sistemas, devido à presença de impurezas (que atuam como centros de espalhamento) e variações na composição da liga de InGaAs (que dão origem à localização de buracos), transições com e /ou sem conservação de quase-momento envolvendo estados de buraco estendidos e/ou localizados constituem os possíveis processos de recombinação radiativa entre os elétrons do 2DEG e os buracos fotogerados. Neste trabalho, investigamos os processos de recombinação dos elétrons do 2DEG com os buracos gerados por excitação ótica comparando a forma de linha dos espectros experimentais e teóricos de PL. Estruturas semicondutoras de GaAs contendos um único plano de átomos de Berílio (dopagem tipo p ) também foram analisadas neste trabalho. Os resultados de nossas investigações evidenciam a existência de um potencial fotoinduzido, que confina os elétrons fotogerados. O processo de formação deste potencial é discutido neste trabalho. / Delta-doped semiconductor structures are systems of considerable interest for basic research and device applications. In this work, we performed the characterization of n or p-type semiconductor structures, using spectroscopic tecniques as photoluminescence (PL), photoluminescence-excitation (PLE) and selective photoluminescence (SPL). The samples were grown by Molecular Beam Epitaxy (BEM) at LNMS (Laboratório de Novos Materias Semicondutores) of IFUSP anda t Physical Department of UFMG. The electronic structure of Silicon delta-doped GaAs super-lattices with different donor concentrations in the delta-doped layer and a fixed distance between adjacent Si-doped layers was investigated. Though the comparison o four experimental results with the superlattices electronic structure calculated self-consistently we identified the origino f all observed in PL spectra structures. The principal emissions (denominated as bands B) are due to recombination of two-dimensional electron gás (due to delta doping) with photocreated holes in Valence band. Other spectral features (denominated as bands A) were associated with recombination of two dimensional electron gás and Carbon impurity. We analyzed PL spectra of InGaAs/GaAs quantum well samples with Silicon delta doping. In this systems recombination of electrons from two-dimensional gas with photocreated holes through the transitions with or without quase-momentum conservation were observed in PL spectra. Comparing experimental and theoretical lineshape, we are able to determine optical transitions in which holes in localize dor extended states took part. Localization of holes in Valence band is due to fluctuations in dopant distribution in the delta-doped layer. Moreover, GaAs with Beryllium delta doping (p-type) were analyzed in this work . Results o four investigation shown the existence of a photoinduced potential, which confine photocreated electrons in strutures of this type. Formation processo f this potential is discussed in this work.

Estruturas semicondutoras com dopagem planar são sistemas de considerável interesse tanto para a a pesquisa básica como para a aplicação em dispositivos. Neste trabalho caracterizamos estruturas semicondutoras com dopagem planar tipo n ou p, utilizando técnicas de espectroscopia ótica tais como fotoluminescencência (PL) e fotoluminescência-excitação (PLE). As amostras foram crescidas com a técnica de Epitaxia por Feixe Molecular (BEM, Molecular Beam Epitaxy) no Laboratório de Novos Materiais Semicondutores (LNMS) do IFUSP, com exceção das amostras com dopagem planar tipo p que foram crescidas nos laboratórios do Departamento de Física da Universidade Federal de Minas Gerais. Investigamos as propriedades eletrônicas de super-redes de GaAs com dopagem planar de silício, em função da concentração dos átomos dopantes, mantendo-se fixa a distância entre os planos de dopagem. Através da comparação de nossos resultados experimentais com os de cálculos autoconsistentes da estrutura eletrônica das super-redes, identificamos a origem de todas as emissões observadas nos espectros de PL. As emissões principais (denominada bandas B) foram identificadas como oriundas do processo de recombinação radiativa dos portadores do gás bidimensional de elétrons (2DEG) com buracos fotogerados na banda de valência. Outras emissões (denominadas bandas A) foram associadas com o processo de recombinação dos elétrons do 2DEG com impurezas de Carbono. Analisamos também amostras de poços quânticos de InGaAs/GaAs com dopagem planar de Silício. Nestes sistemas, devido à presença de impurezas (que atuam como centros de espalhamento) e variações na composição da liga de InGaAs (que dão origem à localização de buracos), transições com e /ou sem conservação de quase-momento envolvendo estados de buraco estendidos e/ou localizados constituem os possíveis processos de recombinação radiativa entre os elétrons do 2DEG e os buracos fotogerados. Neste trabalho, investigamos os processos de recombinação dos elétrons do 2DEG com os buracos gerados por excitação ótica comparando a forma de linha dos espectros experimentais e teóricos de PL. Estruturas semicondutoras de GaAs contendos um único plano de átomos de Berílio (dopagem tipo p ) também foram analisadas neste trabalho. Os resultados de nossas investigações evidenciam a existência de um potencial fotoinduzido, que confina os elétrons fotogerados. O processo de formação deste potencial é discutido neste trabalho. / Delta-doped semiconductor structures are systems of considerable interest for basic research and device applications. In this work, we performed the characterization of n or p-type semiconductor structures, using spectroscopic tecniques as photoluminescence (PL), photoluminescence-excitation (PLE) and selective photoluminescence (SPL). The samples were grown by Molecular Beam Epitaxy (BEM) at LNMS (Laboratório de Novos Materias Semicondutores) of IFUSP anda t Physical Department of UFMG. The electronic structure of Silicon delta-doped GaAs super-lattices with different donor concentrations in the delta-doped layer and a fixed distance between adjacent Si-doped layers was investigated. Though the comparison o four experimental results with the superlattices electronic structure calculated self-consistently we identified the origino f all observed in PL spectra structures. The principal emissions (denominated as bands B) are due to recombination of two-dimensional electron gás (due to delta doping) with photocreated holes in Valence band. Other spectral features (denominated as bands A) were associated with recombination of two dimensional electron gás and Carbon impurity. We analyzed PL spectra of InGaAs/GaAs quantum well samples with Silicon delta doping. In this systems recombination of electrons from two-dimensional gas with photocreated holes through the transitions with or without quase-momentum conservation were observed in PL spectra. Comparing experimental and theoretical lineshape, we are able to determine optical transitions in which holes in localize dor extended states took part. Localization of holes in Valence band is due to fluctuations in dopant distribution in the delta-doped layer. Moreover, GaAs with Beryllium delta doping (p-type) were analyzed in this work . Results o four investigation shown the existence of a photoinduced potential, which confine photocreated electrons in strutures of this type. Formation processo f this potential is discussed in this work.

Molecular modeling, using both ab initio and semi-empirical methods has been undertaken for a series of dirhodium complexes in order to improve the understanding of the nature of the chemical bonding in this class of homogeneous catalysts. These complexes, with carboxylamidate and carboxylate ligands, are extremely functional metal catalysts used in the synthesis of pharmaceuticals and agrochemicals. The X-ray crystallography shows anomalies in the bond angles that have potential impact on understanding the catalysis. To resolve these issues, minimum energy structures of several examples (e.g. Rh2(NHCOCH3)4, Rh2(NHCOCH3)4NC, Rh2(CO2CH3)4, Rh2(CO2CH3)4NC, Rh2(CHO2)4, and Rh2(CHO2)4NC) were calculated using Hatree-Fock and Density Functional Theory/B3LYP with the LANL2DZ ECP (Rh), and cc-pVDZ (all other atoms) basis sets.

A 1D numerical reaction-transport model (RTM) that is a coupled system of partial differential equations is created to simulate prominent physical and biogeochemical processes and interactions in limnological environments. The prognostic variables considered are temperature, horizontal velocity, salinity, and turbulent kinetic energy of the water column, and the concentrations of phytoplankton, zooplankton, detritus, phosphate (H3PO4), nitrate (NO3-), ammonium (NH4+), ferrous iron (Fe2+), iron(III) hydroxide (Fe(OH)3(s)), and oxygen (O2) suspended within the water column. Turbulence is modelled using the k-e closure scheme as implemented by Gaspar et al. (1990) for oceanic environments. The RTM is used to demonstrate how it is possible to investigate limnological trophic states by considering the problem of eutrophication as an example. A phenomenological investigation of processes leading to and sustaining eutrophication is carried out. A new indexing system that identifies different trophic states, the so-called Self-Consistent Trophic State Index (SCTSI), is proposed. This index does not rely on empirical measurements that are then compared to existing tables for classifying limnological environments into particular trophic states, for example, the concentrations of certain species at certain depths to indicate the trophic state, as is commonly done in the literature. Rather, the index is calculated using dynamic properties of only the limnological environment being considered and examines how those properties affect the sustainability of the ecosystem. Specifically, the index is calculated from a ratio of light attenuation by the ecosystem’s primary biomass to that of total light attenuation by all particulate species and molecular scattering throughout the entire water column. The index is used to probe various simulated scenarios that are believed to be relevant to eutrophication: nutrient loading, nutrient limitation, overabundance of phytoplankton, solar-induced turbulence, and wind-induced turbulence.

A 1D numerical reaction-transport model (RTM) that is a coupled system of partial differential equations is created to simulate prominent physical and biogeochemical processes and interactions in limnological environments. The prognostic variables considered are temperature, horizontal velocity, salinity, and turbulent kinetic energy of the water column, and the concentrations of phytoplankton, zooplankton, detritus, phosphate (H3PO4), nitrate (NO3-), ammonium (NH4+), ferrous iron (Fe2+), iron(III) hydroxide (Fe(OH)3(s)), and oxygen (O2) suspended within the water column. Turbulence is modelled using the k-e closure scheme as implemented by Gaspar et al. (1990) for oceanic environments. The RTM is used to demonstrate how it is possible to investigate limnological trophic states by considering the problem of eutrophication as an example. A phenomenological investigation of processes leading to and sustaining eutrophication is carried out. A new indexing system that identifies different trophic states, the so-called Self-Consistent Trophic State Index (SCTSI), is proposed. This index does not rely on empirical measurements that are then compared to existing tables for classifying limnological environments into particular trophic states, for example, the concentrations of certain species at certain depths to indicate the trophic state, as is commonly done in the literature. Rather, the index is calculated using dynamic properties of only the limnological environment being considered and examines how those properties affect the sustainability of the ecosystem. Specifically, the index is calculated from a ratio of light attenuation by the ecosystem’s primary biomass to that of total light attenuation by all particulate species and molecular scattering throughout the entire water column. The index is used to probe various simulated scenarios that are believed to be relevant to eutrophication: nutrient loading, nutrient limitation, overabundance of phytoplankton, solar-induced turbulence, and wind-induced turbulence.

Hexagonal closed packed (hcp) materials, in contrast to cubic materials, possess several processing challenges due to their anisotropic structural response, the wide variety of deformation textures they exhibit, and limited ductility at room temperature. The aim of this work is to investigate, both experimentally and theoretically, the effect os severe plastic deformation, ultrafine grain sizes, crystallographic textures and number of phases on the flow stress anisotropy and tension compression asymmetry, and the mechanisms responsible for these phenomena in two hcp materials: AZ31B Mg alloy consisting of one phase and Zn-8wt.% Al that has an hcp matrix with a secondary facecentered cubic (fcc) phase. Mg and its alloys have high specific strength that can potentially meet the high demand for light weight structural materials and low fuelconsumption in transportation. Zn-Al alloys, on the other hand, can be potential substitutes for several ferrous and non-ferrous materials because of their good mechanical and tribological properties. Both alloys have been successfully processed using equal channel angular extrusion (ECAE) following different processing routes in order to produce samples with a wide variety of microstructures and crystallographic textures for revealing the relationship between microstructural parameters, crystallographic texture and resulting flow stress anisotropy at room temperature. For AZ31B Mg alloy, the texture evolution during ECAE following conventional and hybrid ECAE routes was successfully predicted using visco-plastic self-consistent (VPSC) crystal plasticity model. The flow stress anisotropy and tension-compression (T/C) asymmetry of the as received and processed samples at room temperature were measured and predicted using the same VPSC model coupled with a dislocation-based hardening scheme. The governing mechanisms behind these phenomena are revealed as functions of grains size and crystallographic texture. It was found that the variation in flow stress anisotropy and T/C asymmetry among samples can be explained based on the texture that is generated after each processing path. Therefore, it is possible to control the flow anisotropy and T/C asymmetry in this alloy and similar Mg alloys by controlling the processing route and number of passes, and the selection of processing conditions can be optimized using VPSC simulations. In Zn-8wt.% Al alloy, the hard phase size, morphology, and distribution were found to control the anisotropy in the flow strength and elongation to failure of the ECAE processed samples.

<p>This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. This method involves two computationally intensive steps. These steps are the construction of the Fock/Kohn-Sham potential matrix from a given electron density and the subsequent update of the electron density usually represented by the so-called density matrix. In this thesis the focus lies on the representation of potentials and electron density and on the density matrix construction step in the SCF method. Traditionally a diagonalization has been used for the construction of the density matrix. This diagonalization method is, however, not appropriate for large systems since the time complexity for this operation is σ(n³). Three types of alternative methods are described in this thesis; energy minimization, Chebyshev expansion, and density matrix purification. The efficiency of these methods relies on fast matrix-matrix multiplication. Since the occurring matrices become sparse when the separation between atoms exceeds some value, the matrix-matrix multiplication can be performed with complexity σ(n).</p><p>A hierarchic sparse matrix data structure is proposed for the storage and manipulation of matrices. This data structure allows for easy development and implementation of algebraic matrix operations, particularly needed for the density matrix construction, but also for other parts of the SCF calculation. The thesis addresses also truncation of small elements to enforce sparsity, permutation and blocking of matrices, and furthermore calculation of the HOMO-LUMO gap and a few surrounding eigenpairs when density matrix purification is used instead of the traditional diagonalization method.</p>

Polymer Nanocomposites (PNC) are a new class of materials characterized by their large interfacial areas between the host polymer and nanofiller. This unique feature, due to the size of the nanofiller, is understood to be the cause of enhanced mechanical, electrical, optical, and barrier properties observed of PNCs, relative to the properties of the unfilled polymer. This interface can determine the miscibility of the nanofiller in the polymer, which, in turn, influences the PNC's properties. In addition, this interface alters the polymer's structure near the surface of the nanofiller resulting in heterogeneity of local properties that can be expressed at the macroscopic level. Considering the polymer-nanoparticle interface significantly influences PNC properties, it is apparent that some atomistic level of detail is required to accurately predict the behavior of PNCs. Though an all-atom simulation of a PNC would be able to accomplish the latter, it is an impractical approach to pursue even with the most advanced computational resources currently available. In this contribution, we develop (1) an equilibrium coarse-graining method to predict nanoparticle dispersion in a polymer melt, (2) a dynamic coarse-graining method to predict rheological properties of polymer-nanoparticle melt mixtures, and (3) a numerical approach that includes interfacial layer effects and polymer rigidity when predicting barrier properties of PNCs. In addition to the above, we study how particle and polymer characteristics affect the interfacial layer thickness as well as how the polymer-nanoparticle interface may influence the entanglement network in a polymer melt. More specifically, we use a mean-field theory approach to discern how the concentration of a semiflexible polymer, its rigidity and the particle's size determine the interfacial layer thickness, and the scaling laws to describe this dependency. We also utilize molecular dynamics and simulation techniques on a model PNC to determine if the polymer-nanoparticle interaction can influence the entanglement network of a polymer melt. / text

Zr-2.5Nb is currently used for pressure tubes in the CANDU (CANada Deuterium Uranium) reactor. A complete understanding of the deformation mechanism of Zr-2.5Nb is important if we are to accurately predict the in-reactor performance of pressure tubes and guarantee normal operation of the reactors. This thesis is a first step in gaining such an understanding; the deformation mechanism of ZrNb alloys at room temperature has been evaluated through studying the effect of texture and microstructure on deformation. In-situ neutron diffraction was used to monitor the evolution of the lattice strain of individual grain families along both the loading and Poisson’s directions and to track the development of interphase and intergranular strains during deformation. The following experiments were carried out with data interpreted using elasto-plastic modeling techniques: 1) Compression tests of a 100%Zr material at room temperature. 2) Tension and compression tests of hot rolled Zr-2.5Nb plate material. 3) Compression of annealed Zr-2.5Nb. 4) Cyclic loading of the hot rolled Zr-2.5Nb. 5) Compression tests of ZrNb alloys with different Nb and oxygen contents. The experimental results were interpreted using a combination of finite element (FE) and elasto-plastic self-consistent (EPSC) models. The phase properties and phase interactions well represented by the FE model, the EPSC model successfully captured the evolution of intergranular constraint during deformation and provided reasonable estimates of the critical resolved shear stress and hardening parameters of different slip systems under different conditions. The consistency of the material parameters obtained by the EPSC model allows the deformation mechanism at room temperature and the effect of textures and microstructures of ZrNb alloys to be understood. This work provides useful information towards manufacturing of Zr-2.5Nb components and helps in producing ideal microstructures and material properties for pressure tubes. Also it is helpful in guiding the development of new materials for the next generation of nuclear reactors. Furthermore, the large data set obtained from this study can be used in evaluation and improving current and future polycrystalline deformation models. / Thesis (Ph.D, Mechanical and Materials Engineering) -- Queen's University, 2008-09-05 13:51:30.42