Dans l'industrie, l'objectif est de remplacer certains essais expérimentaux très coûteux par des simulations numériques. Cependant, peut-on faire confiance à la simulation numérique? C'est l'objet de la thématique de recherche appelée “vérification”. Elle a pour but d'estimer l'erreur commise entre la solution du modèle mathématique et celle fournie par un modèle numérique. De plus, pour le dimensionnement de structures, l'ingénieur requiert que cet estimateur d'erreur soit garanti, c'est à dire qu'il majore l'erreur réelle, et qu'il soit pertinent, c'est à dire qu'il soit proche de l'erreur réelle. Les travaux présentés ici consistent tout d'abord à prouver la faisabilité de la méthode d'obtention de bornes garanties de l'erreur sur une quantité d'intérêt dans le cadre de la dynamique transitoire. Cette méthode est basée sur le concept d'erreur en relation de comportement et la résolution d'un problème adjoint. Dans un deuxième temps, différentes stratégies sont développées afin d'améliorer la pertinence de l'estimateur d'erreur locale. Enfin, cette méthode est étendue aux quantités d'intérêt ponctuelles. La difficulté majeure réside dans la résolution du problème adjoint dont le chargement est singulier. Pour cela, nous avons choisi de décomposer la solution en une partie analytique, déterminée à partir des fonctions de Green de dynamique, et d'une partie numérique, déterminée à l'aide de la méthode des éléments finis et d'un schéma d'intégration temporel. Tous ces aspects visant à mettre en place les premières bornes garanties et pertinentes de l'erreur sur une quantité d'intérêt en dynamique, sont illustrés et validés sur des exemples numériques en 2D. / Thanks to the development of computers and dedicated methods, more and more numerical computations are used in mechanical engineering to substitute expensive experiments. Nevertheless, one can wonder whether numerical results are reliable or not? Research domain called verification focus on this question. In verification, we aim at estimating the discretization error between the solution of a mathematical model and the solution of a numerical model. For robust design, the error estimator must be guaranteed i.e. it should overestimate the real error, and sharp i. e. it should be close to the real error. Within the framework of transient dynamics problems, we first deal with the feasibility of the method to obtain guaranteed bounds ofthe error on a quantity of interest. This method uses the concept of constitutive relation error and the resolution of an adjoint problem. Finally, it must be noted that admissible fields in dynamics need to be computed. Then, our objective is to perform techniques that improve the accuracy of the bounds. Lastly, an extension to pointwise quantities of interest is proposed. The main difficulty is the resolution of the adjoint problem whose loading is singular. Consequently, we choose to decompose the solution within an analytical part, determined from dynamical Green functions in infinite media and a residual part, determined numerically using the finite element method and a time integration scheme. In summary, this work intends to present and illustrate on 2D numerical examples the first guaranteed and sharp bounds of the error on a quantity of interest in transient dynamics.

Les phonons contribuent à la diffusion inélastique résonante des rayons X (RIXS) du fait du couplage entre les degrés de liberté électronique et ceux du réseau. Contrairement à d'autres techniques sensibles aux interactions électron-phonon, la technique RIXS peut donner accès aux constantes de couplage dépendantes du moment. Des informations sur la dispersion de l'interaction électron-phonon sont très précieuses dans le contexte de la supraconductivité anisotrope conventionnelle et non conventionnelle.Nous avons considéré la contribution des phonons sur la diffusion RIXS d’un point de vue théorique. Contrairement aux études précédentes nous soulignons le rôle du couplage du réseau avec les trous de cœur. Notre modèle, avec les paramètres obtenus ab-initio, montre que même dans le cas d'un trou de coeur profond, la technique RIXS sonde le couplage exciton-phonon plutôt qu’un couplage direct électron-phonon.Cette différence conduit à des écarts quantitatifs et qualitatifs pour le couplage électron-phonon implicite par rapport à l'interprétation standard dans la littérature. Ainsi, notre objectif est de développer une approche rigoureuse pour quantifier le couplage électron-phonon dans le contexte des mesures de diffusion RIXS. La possibilité de reproduire avec précision les résultats expérimentaux à partir des calculs ab-initio, sans recourir à des paramètres ajustés, doit être considérée comme le test ultime d'une compréhension correcte de la contribution des phonons sur la diffusion RIXS.Nous commençons notre travail en considérant uniquement l’interaction trou de coeur-phonon dans le contexte de la spectroscopie par photoémission de rayons X. Nous combinons un calcul ab-initio de la fonction de réponse en espace réel avec des techniques de fonctions de Green à plusieurs corps pour reproduire les bandes latérales vibrationnelles dans les molécules SiX4 (X = H, F). L'approche que nous avons développée peut être appliquée aux matériaux cristallins.Nous examinons ensuite la contribution des phonons aux spectres d'absorption des rayons X. Contrairement aux excitations chargées générées par la photoémission par rayons X, l'absorption des rayons X crée une excitation neutre que nous approchons en tant que trou de cœur et électron excité. Nous résolvons d’abord la partie électronique du problème au niveau de l’équation de Bethe-Salpeter, puis nous habillons la quasi-particule excitonique à 2 particules résultante avec les interactions exciton-phonon en utilisant l’Ansatz des cumulants. La viabilité de cette méthode a été testée en calculant le seuil K XAS de la molécule N2 et le seuil K d’Oxygène de l’acétone. Les spectres vibrationnels obtenus concordent avec les résultats expérimentaux.Enfin, nous construisons une formulation hybride de la section transversale RIXS qui préserve la sommation explicite sur un petit nombre d'états finals, mais remplace la sommation sur les états intermédiaires, ce qui pourrait être extrêmement coûteux, par une fonction de Green. Nous avons obtenu un développement de la fonction de Green et dérivé des solutions analytiques exactes (dans la limite de non-recul) et approximatives. Le formalisme a de nouveau été testé sur le seuil K de l'acétone et est bien en accord avec l'expérience. En perspectives des travaux futurs, nous discutons de l’applicabilité de notre formalisme aux matériaux cristallins. / Phonons contribute to resonant inelastic X-ray scattering (RIXS) as a consequence of the coupling between electronic and lattice degrees of freedom. Unlike other techniques that are sensitive to electron-phonon interactions, RIXS can give access to momentum dependent coupling constants. Information about the dispersion of the electron-phonon interaction is highly desirable in the context of understanding anisotropic conventional and unconventional superconductivity.We considered the phonon contribution to RIXS from the theoretical point of view. In contrast to previous studies, we emphasize the role of the core-hole lattice coupling. Our model, with parameters obtained from first principles, shows that even in the case of a deep core-hole, RIXS probes exciton-phonon coupling rather than a direct electron-phonon coupling.This difference leads to quantitative and qualitative deviations from the interpretation of the implied electron-phonon coupling from the standard view expressed in the literature. Thus, our objective is to develop a rigorous approach to quantify electron-phonon coupling within the context of RIXS measurements. The ability to accurately reproduce experimental results from first-principles calculations, without recourse to adjustable parameters, should be viewed as the ultimate test of a proper understanding of the phonon contribution to RIXS.We start by considering only the core-hole--phonon interaction within the context of X-ray photoemission spectroscopy. We combine an ab initio calculation of the real-space response function with many-body Green's functions techniques to reproduce the vibrational side-bands in SiX4 (X=H, F) molecules. The approach we developed is suitable for application to crystalline materials.We next consider the phonon contribution to X-ray absorption spectra. Unlike the charged excitations generated by X-ray photoemission, X-ray absorption creates a neutral excitation that we approximate as a core-hole and an excited electron. We first solved the electronic part of the problem on the level of the Bethe-Salpeter equation and then dressed the resulting 2-particle excitonic quasiparticle with the exciton-phonon interactions using the cumulant ansatz. The viability of this methodology was tested by calculating the N K-edge XAS of the N2 molecule and the O K-edge of acetone. The resulting vibronic spectra agreed favorably with experimental results.Finally, we construct a hybrid formulation of the RIXS cross section that preserves explicit summation over a small number of final states, but replaces the summation over intermediate states, which might be enormously expensive, with a Green's function. We develop an expansion of the Green's function and derive both analytically exact (in the no-recoil limit) and approximate solutions. The formalism was again tested on the O K-edge of acetone and agrees well with the experiment. To provide an outlook towards future work, we discuss application of the developed formalism to crystalline materials.

Made available in DSpace on 2014-06-11T19:22:18Z (GMT). No. of bitstreams: 0 Previous issue date: 2007-02-18Bitstream added on 2014-06-13T18:07:52Z : No. of bitstreams: 1 verao_gb_me_sjrp.pdf: 363983 bytes, checksum: c59e477b48d1d71a3199f377018eead3 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / O objetivo deste trabalho é estudar problemas de valor de contorno do tipo {ÿ + f(t) =0 y(0)=0˙ y(1)= ky(η), (1) onde η ∈ (0, 1), k ∈ R e f ∈C([0, 1],R). Para antingirmos nosso objetivo usamosas funções de Green G(t,s)que nos permitem escrever a solução do problema(1)na seguinte forma: w(t)= ∫ 1 0 G(t,s)f(s)ds. Usando esta solução, investigamos através do ponto fixo de Schauder a solvabilidade do problema não linear { y + f(t,y)=0 y(0)=0˙ y(1)= ky(η). / The main goal of this work is study the following boundary value problems {ÿ + f(t) = 0 =0 y(0)=0˙ y(1)= ky(η), (1), where η ∈ (0, 1), k ∈ R e f ∈C([0, 1],R). To achieve our goal we use the Green's function G(t,s) which allow us to write the solution of the problem (2) in the form: w(t)= ∫ 1 0 G(t,s)f(s)ds. Using this solution and the Schauder point theory, also we study the solvability of a nonlinear problem { y + f(t,y)=0 y(0)=0˙ y(1)= ky(η).

With increasing complexity of microwave integrated circuits and tendency towards building integrated modules, real estate in printed circuit boards becomes more at premium. On the other hand, building MIC's on a single semiconductor substrate such as GaAs has other drawbacks as substrate requirements for different components are sometimes contradictory. This has motivated researchers to consider multi-layer and stacked designs. Multi-layer planar circuits offer advantages that cannot be equaled by traditional single layer designs. In this respect, a new class of planar structures, based upon a multi-layered stack of dual-mode stripline or microstrip patches is becoming increasingly popular. In the new stacked design coupling between planar circuits separated by a ground plane is accomplished through coupling apertures in the common ground plane. <br ><br /> This thesis is about developing a new approximate multiport network model for fast analysis of multi-layered planar structures with ground plane slots. To extend applicability of multiport network model (MNM) to the class of planar structures containing ground plane slots, a generalized network formulation for aperture problems is combined with traditional MNM to account for the presence of the slot. To this end, the slot is replaced by an unknown equivalent surface magnetic current. Slot ports are defined in terms of electric and magnetic fields over the slot in accordance with the generalized network formulation for aperture problems. While traditional MNM for planar circuits is based on generalized impedance matrices, we adopt a hybrid matrix approach for multi-layer structures. The hybrid matrix consists of four sub-matrices that relate terminal voltages and currents of edge and slot ports. The same generalized impedance matrix in the absence of the slot can be used to relate terminal voltages and currents of edge ports when the slot ports are short-circuited. Open circuit voltage at edge ports due to terminal voltages at slot ports and terminal currents at slot ports due to input currents at edge ports are represented by two transfer matrices. Both these transfer matrices can be calculated from 2D analysis which only considers <em>TM^z</em> modes. <br ><br /> Interaction among slot ports, represented by a generalized admittance matrix, however, requires considering both <em>TM^z</em> and <em>TE^z</em> modes. This generalized admittance matrix is obtained from tangential component of the magnetic field over the slot due to the equivalent surface magnetic current and relates terminal voltages and currents of slot ports. Full modal expansion consisting of both <em>TM^z</em> and <em>TE^z</em> modes is used to compute the generalized admittance matrix of a slot in a regularly shaped planar cavity. For irregularly shaped patches, modal expansion is not available. Instead, a new contour integral equation for magnetic field, derived for the first time in this thesis, is combined with complex images method for calculation of generalized admittance matrix of a slot radiating in a planar cavity of arbitrary shape. <br ><br /> Once the hybrid matrix representation of a planar circuit on a ground plane containing a slot is derived, it can be connected to the hybrid matrix of any other planar circuit on the other side of the ground plane. This can be done by enforcing network equivalent of continuity of tangential fields across the slot. This leads to a generalized impedance matrix for the multi-layer structure relating terminal voltages and currents of edge ports of both planar circuits. <br ><br /> To show the accuracy of the proposed method of analysis, several proof-of-concept structures have been analyzed by both this method and ANSOFT HFSS full-wave simulator as a reference. In most cases excellent agreement is achieved in predicting the return loss and radiation patterns of these multi-layer structures which proves the validity of the proposed approach for fast analysis and design of multi-layer planar structures.

With increasing complexity of microwave integrated circuits and tendency towards building integrated modules, real estate in printed circuit boards becomes more at premium. On the other hand, building MIC's on a single semiconductor substrate such as GaAs has other drawbacks as substrate requirements for different components are sometimes contradictory. This has motivated researchers to consider multi-layer and stacked designs. Multi-layer planar circuits offer advantages that cannot be equaled by traditional single layer designs. In this respect, a new class of planar structures, based upon a multi-layered stack of dual-mode stripline or microstrip patches is becoming increasingly popular. In the new stacked design coupling between planar circuits separated by a ground plane is accomplished through coupling apertures in the common ground plane. <br ><br /> This thesis is about developing a new approximate multiport network model for fast analysis of multi-layered planar structures with ground plane slots. To extend applicability of multiport network model (MNM) to the class of planar structures containing ground plane slots, a generalized network formulation for aperture problems is combined with traditional MNM to account for the presence of the slot. To this end, the slot is replaced by an unknown equivalent surface magnetic current. Slot ports are defined in terms of electric and magnetic fields over the slot in accordance with the generalized network formulation for aperture problems. While traditional MNM for planar circuits is based on generalized impedance matrices, we adopt a hybrid matrix approach for multi-layer structures. The hybrid matrix consists of four sub-matrices that relate terminal voltages and currents of edge and slot ports. The same generalized impedance matrix in the absence of the slot can be used to relate terminal voltages and currents of edge ports when the slot ports are short-circuited. Open circuit voltage at edge ports due to terminal voltages at slot ports and terminal currents at slot ports due to input currents at edge ports are represented by two transfer matrices. Both these transfer matrices can be calculated from 2D analysis which only considers <em>TM^z</em> modes. <br ><br /> Interaction among slot ports, represented by a generalized admittance matrix, however, requires considering both <em>TM^z</em> and <em>TE^z</em> modes. This generalized admittance matrix is obtained from tangential component of the magnetic field over the slot due to the equivalent surface magnetic current and relates terminal voltages and currents of slot ports. Full modal expansion consisting of both <em>TM^z</em> and <em>TE^z</em> modes is used to compute the generalized admittance matrix of a slot in a regularly shaped planar cavity. For irregularly shaped patches, modal expansion is not available. Instead, a new contour integral equation for magnetic field, derived for the first time in this thesis, is combined with complex images method for calculation of generalized admittance matrix of a slot radiating in a planar cavity of arbitrary shape. <br ><br /> Once the hybrid matrix representation of a planar circuit on a ground plane containing a slot is derived, it can be connected to the hybrid matrix of any other planar circuit on the other side of the ground plane. This can be done by enforcing network equivalent of continuity of tangential fields across the slot. This leads to a generalized impedance matrix for the multi-layer structure relating terminal voltages and currents of edge ports of both planar circuits. <br ><br /> To show the accuracy of the proposed method of analysis, several proof-of-concept structures have been analyzed by both this method and ANSOFT HFSS full-wave simulator as a reference. In most cases excellent agreement is achieved in predicting the return loss and radiation patterns of these multi-layer structures which proves the validity of the proposed approach for fast analysis and design of multi-layer planar structures.

Recent theoretical and experimental studies in a wide range of applications (ultrasonics, underwater acoustics, seismicoe) have demonstrated that Green's functions (impulse responses) can be extracted from cross-correlation of diffuse fields using only passive sensors. The technique, whose validity is supported by a physical argument based on time-reversal invariance, effectively uses a correlation process between the point source and points located in the focal zone. Indeed, the coherent noise source distributions can be considered as a timereversal mirror and the cross-correlation operations gives the field measured at one receiver after refocusing on the other receiver. Passive-only reconstruction of coherent Lamb waves (80-200 kHz) in an aluminum plate and thickness comparable to aircraft fuselage and wing panels will be presented. In particular, the influence of the noise source characteristics (location, frequency spectrum) on the signal-to-noise ratio the emerging coherent waveform will be investigated using a scanning laser Doppler velocimeter. This study suggests the potential for a structural health monitoring method for aircraft panels based on passive ultrasound imaging reconstructed from diffuse fields.

Magistro baigiamajame darbe nagrinėjama antrosios eilės tiesinė nehomogeninė diferencialinė lygtis intervale, kurio kairysis kraštas yra nagrinėjamosios lygties koeficientų ireguliarusis ypatingasis taškas. Ištirta sprendinių asimptotika ypatingojo taško aplinkoje ir išnagrinėti trys šios lygties kraštiniai uždaviniai, kurių formulavimas iš esmės priklauso nuo lygties parametro ženklo. / The present Master thesis analyses the second order linear differential equation in interval which left side coincides with irregular singular point of this equation. The asymptotics of the solutions in the neighbourhood of singular point is investigated and three boundary value problems, statement of which principally depends on equation parameter sign, have been analyzed.

This thesis deals with inelastic effects in electronic currents. We developed a time-dependent technique and show that this approach gives rich insight into electron-phonon coupling during transport. We compare our results with a time-independent technique and analyse the validity of our model. Finally, the results of a quantum chemistry calculation are presented in the framework of scanning tunneling miscroscopy (STM). We study the chemisorption of a tetrathiafulvalene molecule on a gold surface by performing the calculation of the charge transfer, the induced dipole, and the STM images using the density functional theory.

We propose an improved technique to calculate the linear response of a single and multiple plates models due to ocean waves. The single plate model is the basis for the multiple plates model which we take to be a periodic array of identical plates. For the single plate model we solve the plate displacement by the Finite Element Method (FEM) and the water potential by the Boundary Element Method (BEM). The displacement is expanded in terms of the basis functions of the FEM. The boundary integral equation representing the potential is approximated by these basis functions. The resulting integral operator involving the free-surface Green's function is solved using an elementary integration scheme. Results are presented for the single plate model. We then use the same technique to solve for the periodic array of plates problem because the single and the periodic array plates model differ only in the expression of the Green's function. For the periodic array plate model the boundary integral equation for the potential involves a periodic Green's function which can be obtained by taking an infinite sum of the free-surface Green's function for the single plate model. The solution for the periodic array plate is derived in the same way as the single plate model. From this solution we then calculate the waves scattered by this periodic array.

Thesis (Ph. D.)--Ohio State University, 2007. / Title from first page of PDF file. Includes bibliographical references (p. 127-134).