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Orientador : Lauro Tomio, Sadhan K. Adhikari / Mestre

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Nesta dissertação, tratamos do espalhamento de partículas (elétrons e éxcitons) em sistemas nos quais o potencial espalhador está acoplado a modos vibracionais. Os efeitos do acoplamento, no espalhamento das partículas, são estudados em dois problemas particularmente interessantes, a saber: o tunelamento de elétrons em heterojunções e o espelhamento de excitações em sólidos. Em ambos há a possibilidade de ocorrência de espalhamento inelástico/ressonante assistido por fônons. Verifica-se que a interação com modos vibracionais induz o aparecimento de estruturas bastante peculiares nos coeficientes de transmissão e seções de choque. Tais estruturas decorrem da existência de espalhamento inelástico (abertura de novos canais) e de efeitos de interferência, construtiva destrutiva, característicos de sistemas nos quais se tem acoplamento entre um nível discreto e o contínuo. / In this work we consider the scattering of excitations in systems in which a local scatterer center is coupled to single vibrational mode. The effects of the coupling are studied in two particular systems, namely, the tunneling of electrons in heterojunctions and the scattering of excitations by impurities in solids. In both cases inelastic scattering is observed and peculiar structures in transmission amplitudes and cross sections are observed. Such structures are a direct consequence from the newly open scattering channels and from interference effects resulting from the coupling of the discret with the continuum.

Nesta dissertação, tratamos do espalhamento de partículas (elétrons e éxcitons) em sistemas nos quais o potencial espalhador está acoplado a modos vibracionais. Os efeitos do acoplamento, no espalhamento das partículas, são estudados em dois problemas particularmente interessantes, a saber: o tunelamento de elétrons em heterojunções e o espelhamento de excitações em sólidos. Em ambos há a possibilidade de ocorrência de espalhamento inelástico/ressonante assistido por fônons. Verifica-se que a interação com modos vibracionais induz o aparecimento de estruturas bastante peculiares nos coeficientes de transmissão e seções de choque. Tais estruturas decorrem da existência de espalhamento inelástico (abertura de novos canais) e de efeitos de interferência, construtiva destrutiva, característicos de sistemas nos quais se tem acoplamento entre um nível discreto e o contínuo. / In this work we consider the scattering of excitations in systems in which a local scatterer center is coupled to single vibrational mode. The effects of the coupling are studied in two particular systems, namely, the tunneling of electrons in heterojunctions and the scattering of excitations by impurities in solids. In both cases inelastic scattering is observed and peculiar structures in transmission amplitudes and cross sections are observed. Such structures are a direct consequence from the newly open scattering channels and from interference effects resulting from the coupling of the discret with the continuum.

Ce mémoire aborde les questions relatives à la mise en place de procédures de conception rapide, fiable et automatisée des volumes élémentaires représentatifs (VER) d’un matériau composite à microstructure complexe (matrice/inclusions), et de la détermination de leurs propriétés homogénéisées ou effectives. Nous avons conçu et développé des algorithmes conduisant à des outils efficaces permettant la génération aléatoire de tels matériaux à inclusions sphériques, cylindriques, elliptiques ou toute combinaison de celles-ci. Ces outils sont également capables d’altérer les inclusions : inflation, déflation, arrachements aléatoires, ondulation et de les pelliculer permettant ainsi de générer des VER s’approchant des matériaux composites fabriqués. Un soin particulier a été porté sur la génération de VER périodiques. Les caractéristiques homogénéisées ou propriétés effectives de matériaux constitués de tels VER périodiques peuvent alors être déterminées selon le principe d’homogénéisation périodique, soit par une méthode basée sur un schéma itératif utilisant la FFT (Transformation de Fourier Rapide) via l’équation de Lippmann-Schwinger, soit par une méthode d’éléments finis. Le caractère aléatoire de la génération nous amène à réaliser des études en moyenne à partir d’un ensemble de paramètres morphologiques déterminé : nombre d’inclusions, type et forme, fraction volumique, orientation des inclusions, prise en compte d’une éventuelle altération. Deux études particulières sur la conductivité thermique apparente ont été menées, la première sur les composites à inclusions sphériques pelliculées de façon à déterminer l’influence de l’épaisseur de la pellicule et la seconde sur les composites de type stratifié en polymère et fibre de carbone, cousu par un fil de cuivre pour évaluer l'apport de la couture en cuivre selon la fibre de carbone utilisée. / This thesis focuses on setting up of fast, reliable and automated approaches to design representative volume elements (RVE) of composite materials with complex microstructures (matrix/inclusions) and the evaluation of their effective properties via a homogenization process. We developed algorithms and efficient tools for the random generation of such materials. Inclusions shapes may be spherical, cylindrical, elliptical or any combinations of them. Inflation, deflation, dislocation, undulation and coating are also available to generate RVE. The aim is to approach realistic materials subjected to be damaged during production. Particular attention has been focused on the periodic RVE generation.The homogenized characteristics or effective properties of materials formed from such periodic RVE may then be determined according to the principle of periodic homogenization, by an iterative scheme using FFT (Fast Fourier Transform) via the integral Lippmann-Schwinger or by a finite elements method.The stochastic generation of RVE and the set of morphological parameters studied: number of inclusions, type and shape, volume fraction, orientation of the inclusions lead to achieve an average process. Moreover, a special study has been led to take into account the behavior of altered inclusions. Furthermore, we studied two particular cases on the apparent thermal conductivity of the composite, the first for coated spherical inclusions in order to determine the influence of the layer thickness and the second for laminated polymer and carbon fiber composite sewn by a copper wire, in order to determine the influence of the sewing contribution according to the carbon fiber used.

This thesis addresses issues related to the simulation and optimization of the injection molding of short fiber-reinforced plastics (SFRPs). The injection molding process is modeled by a two phase flow problem. The simulation of the two phase flow is accompanied by the solution of the Folgar-Tucker equation (FTE) for the simulation of the moments of fiber orientation densities. The FTE requires the solution of the so called 'closure problem'', i.e. the representation of the 4th order moments in terms of the 2nd order moments. In the absence of fiber-fiber interactions and isotropic initial fiber density, the FTE admits an analytical solution in terms of elliptic integrals. From these elliptic integrals, the closure problem can be solved by a simple numerical inversion. Part of this work derives approximate inverses and analytical inverses for special cases of fiber orientation densities. Furthermore a method is presented to generate rational functions for the computation of arbitrary moments in terms of the 2nd order closure parameters. Another part of this work treats the determination of effective material properties for SFRPs by the use of FFT-based homogenization methods. For these methods a novel discretization scheme, the 'staggered grid'' method, was developed and successfully tested. Furthermore the so called 'composite voxel'' approach was extended to nonlinear elasticity, which improves the approximation of material properties at the interfaces and allows the reduction of the model order by several magnitudes compared to classical approaches. Related the homogenization we investigate optimal experimental designs to robustly determine effective elastic properties of SFRPs with the least number of computer simulations. Finally we deal with the topology optimization of injection molded parts, by extending classical SIMP-based topology optimization with an approximate model for the fiber orientations. Along with the compliance minimization by topology optimization we also present a simple shape optimization method for compensation of part warpage for an black-box production process.:Acknowledgments v Abstract vii Chapter 1. Introduction 1 1.1 Motivation 1 1.2 Nomenclature 3 Chapter 2. Numerical simulation of SFRP injection molding 5 2.1 Introduction 5 2.2 Injection molding technology 5 2.3 Process simulation 6 2.4 Governing equations 8 2.5 Numerical implementation 18 2.6 Numerical examples 25 2.7 Conclusions and outlook 27 Chapter 3. Numerical and analytical methods for the exact closure of the Folgar-Tucker equation 35 3.1 Introduction 35 3.2 The ACG as solution of Jeffery's equation 35 3.3 The exact closure 36 3.4 Carlson-type elliptic integrals 37 3.5 Inversion of R_D-system 40 3.6 Moment tensors of the angular central Gaussian distribution on the n-sphere 49 3.7 Experimental evidence for ACG distribution hypothesis 54 3.8 Conclusions and outlook 60 Chapter 4. Homogenization of SFRP materials 63 4.1 Introduction 63 4.2 Microscopic and macroscopic model of SFRP materials 63 4.3 Effective linear elastic properties 65 4.4 The staggered grid method 68 4.5 Model order reduction by composite voxels 80 4.6 Optimal experimental design for parameter identification 93 Chapter 5. Optimization of parts produced by SFRP injection molding 103 5.1 Topology optimization 103 5.2 Warpage compensation 110 Chapter 6. Conclusions and perspectives 115 Appendix A. Appendix 117 A.1 Evaluation of R_D in Python 117 A.2 Approximate inverse for R_D in Python 117 A.3 Inversion of R_D using Newton's/Halley's method in Python 117 A.4 Inversion of R_D using fixed point method in Python 119 A.5 Moment computation using SymPy 120 A.6 Fiber collision test 122 A.7 OED calculation of the weighting matrix 123 A.8 OED Jacobian of objective and constraints 123 Appendix B. Theses 125 Bibliography 127 / Diese Arbeit befasst sich mit Fragen der Simulation und Optimierung des Spritzgießens von kurzfaserverstärkten Kunststoffen (SFRPs). Der Spritzgussprozess wird durch ein Zweiphasen-Fließproblem modelliert. Die Simulation des Zweiphasenflusses wird von der Lösung der Folgar-Tucker-Gleichung (FTE) zur Simulation der Momente der Faserorientierungsdichten begleitet. Die FTE erfordert die Lösung des sogenannten 'Abschlussproblems'', d. h. die Darstellung der Momente 4. Ordnung in Form der Momente 2. Ordnung. In Abwesenheit von Faser-Faser-Wechselwirkungen und anfänglich isotroper Faserdichte lässt die FTE eine analytische Lösung durch elliptische Integrale zu. Aus diesen elliptischen Integralen kann das Abschlussproblem durch eine einfache numerische Inversion gelöst werden. Ein Teil dieser Arbeit leitet approximative Inverse und analytische Inverse für spezielle Fälle von Faserorientierungsdichten her. Weiterhin wird eine Methode vorgestellt, um rationale Funktionen für die Berechnung beliebiger Momente in Bezug auf die Abschlussparameter 2. Ordnung zu generieren. Ein weiterer Teil dieser Arbeit befasst sich mit der Bestimmung effektiver Materialeigenschaften für SFRPs durch FFT-basierte Homogenisierungsmethoden. Für diese Methoden wurde ein neuartiges Diskretisierungsschema 'staggerd grid'' entwickelt und erfolgreich getestet. Darüber hinaus wurde der sogenannte 'composite voxel''-Ansatz auf die nichtlineare Elastizität ausgedehnt, was die Approximation der Materialeigenschaften an den Grenzflächen verbessert und die Reduzierung der Modellordnung um mehrere Größenordnungen im Vergleich zu klassischen Ansätzen ermöglicht. Im Zusammenhang mit der Homogenisierung untersuchen wir optimale experimentelle Designs, um die effektiven elastischen Eigenschaften von SFRPs mit der geringsten Anzahl von Computersimulationen zuverlässig zu bestimmen. Schließlich beschäftigen wir uns mit der Topologieoptimierung von Spritzgussteilen, indem wir die klassische SIMP-basierte Topologieoptimierung um ein Näherungsmodell für die Faserorientierungen erweitern. Neben der Compliance-Minimierung durch Topologieoptimierung stellen wir eine einfache Formoptimierungsmethode zur Kompensation von Teileverzug für einen Black-Box-Produktionsprozess vor.:Acknowledgments v Abstract vii Chapter 1. Introduction 1 1.1 Motivation 1 1.2 Nomenclature 3 Chapter 2. Numerical simulation of SFRP injection molding 5 2.1 Introduction 5 2.2 Injection molding technology 5 2.3 Process simulation 6 2.4 Governing equations 8 2.5 Numerical implementation 18 2.6 Numerical examples 25 2.7 Conclusions and outlook 27 Chapter 3. Numerical and analytical methods for the exact closure of the Folgar-Tucker equation 35 3.1 Introduction 35 3.2 The ACG as solution of Jeffery's equation 35 3.3 The exact closure 36 3.4 Carlson-type elliptic integrals 37 3.5 Inversion of R_D-system 40 3.6 Moment tensors of the angular central Gaussian distribution on the n-sphere 49 3.7 Experimental evidence for ACG distribution hypothesis 54 3.8 Conclusions and outlook 60 Chapter 4. Homogenization of SFRP materials 63 4.1 Introduction 63 4.2 Microscopic and macroscopic model of SFRP materials 63 4.3 Effective linear elastic properties 65 4.4 The staggered grid method 68 4.5 Model order reduction by composite voxels 80 4.6 Optimal experimental design for parameter identification 93 Chapter 5. Optimization of parts produced by SFRP injection molding 103 5.1 Topology optimization 103 5.2 Warpage compensation 110 Chapter 6. Conclusions and perspectives 115 Appendix A. Appendix 117 A.1 Evaluation of R_D in Python 117 A.2 Approximate inverse for R_D in Python 117 A.3 Inversion of R_D using Newton's/Halley's method in Python 117 A.4 Inversion of R_D using fixed point method in Python 119 A.5 Moment computation using SymPy 120 A.6 Fiber collision test 122 A.7 OED calculation of the weighting matrix 123 A.8 OED Jacobian of objective and constraints 123 Appendix B. Theses 125 Bibliography 127