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<p>Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. <i>Ab initio</i> total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. It was explained in connection with structural relaxation of the interface layers. </p><p>Further on conductivity behavior of Fe/V vs. Mo/V during Hydrogen load was discussed. The difference in, on first sight, rather similar multi-layer structures was explained by the magnitude of Hydrogen induced Vanadium expansion. Problem of variation of conductivity with changed c/a ratio of metals and semiconductors in general was addressed as well. The variations due to change of the Fermi surface of the corresponding materials were observed as well as some intriguing general patterns. The phenomenon could be regarded as piezoresistivity on electronic structure level. For the 3d transition metals variation of conductivity/resistivity through the period was studied.</p><p>A possible explanation for anomalous behavior of Manganese resistivity due to its much greater lattice constant in comparison to its neighbors in the period is presented. Field of disordered alloys and low dimensional magnetism was touched by discussing Mo/Ru formation energy as well as magnetic nano-wires grown on surfaces.</p><p>All total energy calculations as well as band structure calculations were performed by using Density Functional Theory based numerical computations. A short but comprehensive review of most common linear-response electron transport techniques is given.</p>

Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. Ab initio total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. It was explained in connection with structural relaxation of the interface layers. Further on conductivity behavior of Fe/V vs. Mo/V during Hydrogen load was discussed. The difference in, on first sight, rather similar multi-layer structures was explained by the magnitude of Hydrogen induced Vanadium expansion. Problem of variation of conductivity with changed c/a ratio of metals and semiconductors in general was addressed as well. The variations due to change of the Fermi surface of the corresponding materials were observed as well as some intriguing general patterns. The phenomenon could be regarded as piezoresistivity on electronic structure level. For the 3d transition metals variation of conductivity/resistivity through the period was studied. A possible explanation for anomalous behavior of Manganese resistivity due to its much greater lattice constant in comparison to its neighbors in the period is presented. Field of disordered alloys and low dimensional magnetism was touched by discussing Mo/Ru formation energy as well as magnetic nano-wires grown on surfaces. All total energy calculations as well as band structure calculations were performed by using Density Functional Theory based numerical computations. A short but comprehensive review of most common linear-response electron transport techniques is given.

The ultra-short gate (LG < 20 nm) CMOS components (Complementary Metal-Oxide-Semiconductor) face thermal limitations due to significant local heating induced by phonon emission by hot carriers in active regions of reduced size. This phenomenon, called self-heating effect, is identified as one of the most critical for the continuous increase in the integration density of circuits. This is especially crucial in SOI technology (silicon on insulator), where the presence of the buried insulator hinders the dissipation of heat.At the nanoscale, the theoretical study of these heating phenomena, which cannot be led using the macroscopic models (heat diffusion coefficient), requires a detailed microscopic description of heat transfers that are locally non-equilibrium. It is therefore appropriate to model, not only the electron transport and the phonon generation, but also the phonon transport and the phonon-phonon and electron-phonon interactions. The formalism of the Boltzmann transport equation (BTE) is very suitable to study this problem. In fact, it is widely used for years to study the transport of charged particles in semiconductor components. This formalism is much less standard to study the transport of phonons. One of the problems of this work concerns the coupling of the phonon BTE with the electron transport.In this context, wse have developed an algorithm to calculate the transport of phonons by the direct solution of the phonon BTE. This algorithm of phonon transport was coupled with the electron transport simulated by the simulator "MONACO" based on a statistical (Monte Carlo) solution of the BTE. Finally, this new electro-thermal simulator was used to study the self-heating effects in nano-transistors. The main interest of this work is to provide an analysis of electro-thermal transport beyond a macroscopic approach (Fourier formalism for thermal transport and the drift-diffusion approach for electric current, respectively). Indeed, it provides access to the distributions of phonons in the device for each phonon mode. In particular, the simulator provides a better understanding of the hot electron effects at the hot spots and of the electron relaxation in the access.

We investigate charmonium production in the hot medium created by heavy-ion collisions by setting up a framework in which in-medium charmonium properties are constrained by thermal lattice QCD (lQCD) and subsequently implemented into kinetic approaches. A Boltzmann transport equation is employed to describe the time evolution of the charmonium phase space distribution with the loss and gain term accounting for charmonium dissociation and regeneration (from charm quarks), respectively. The momentum dependence of the charmonium dissociation rate is worked out. The dominant process for in-medium charmonium regeneration is found to be a 3-to-2 process. Its corresponding regeneration rates from different input charmquark momentum spectra are evaluated. Experimental data on J/[psi] production at CERN-SPS and BNL-RHIC are compared with our numerical results in terms of both rapidity-dependent inclusive yields and transverse momentum (pt) spectra. Within current uncertainties from (interpreting) lQCD data and from input charm-quark spectra the centrality dependence of J/[psi] production at SPS and RHIC (for both mid-and forward rapidity) is reasonably well reproduced. The J/[psi] pt data are shown to have a discriminating power for in-medium charmonium properties as inferred from different interpretations of lQCD results.

Longshore sediment transport rate was measured during energetic sea breeze activity, on intermediate-to-reflective sandy beaches in Southwestern Australia. Estimates of suspended load were obtained using backscatter sensors, current meters and streamer traps. Total load was determined using fluorescent tracer sand and an impoundment study. The measurementsw ere cross-compareda nd usedt o evaluates everalw idely-used longshore transport equations. The streamer trap measurement revealed an exponential distribution of the suspended sediment flux with vertical mixing decreasing in the onshore direction. A continuous time series of the longshore suspended sediment flux across the surf zone was obtained by combining the streamer trap measurements with data collected using surf zone instruments. Comparison of the suspended longshore flux with the total longshore flux derived from the dispersal of the sand tracer indicated that the relative contribution of the suspendedlo ad to the total load was at least 59 %. The movement of sandt racer on four different beaches demonstrated that nearshore sediments were transported obliquely across the surf zone, challenging our conventional view of dividing nearshore sediment transport into cross-shore and longshore components. Furthermore, tracer was found to move from the outer surf zone to the swash zone and vice versa, indicating a cross-shore sediment exchange. The contribution of the swash zone to the total longshore flux was estimated around 30-40 %. Despite large differences in the temporal and spatial scales of the measurement techniques, the littoral drift rates are comparable, suggesting a northward transport rate of 138,000-200,000 m3 year-1. Longshore sediment transport during sea breezes is mainly the result of a high longshore energy flux exerted by wind waves. This is accurately predicted by the equations of Inman and Bagnold (1963) and CERC (1984). The bimodal wave field, characteristic of Southwestern Australia, renders the Kamphuis (1991b) formula unsuitable in this instance.

L'objectif de ce travail de thèse est le développement d'une approximation polynomiale axiale dans un solveur basé sur la Méthode des Caractéristiques. Le contexte, est celui de la solution stationnaire de l'équation de transport des neutrons pour des systèmes critiques, et l'implémentation pratique a été réalisée dans le solveur "Two/three Dimensional Transport" (TDT), faisant partie du projet APOLLO3®. Un solveur MOC pour des géométries en trois dimensions a été implémenté dans ce code pendant un projet de thèse antécédent, se basant sur une approximation constante par morceaux du flux et des sources des neutrons. Les développements présentés dans la suite représentent la continuation naturelle de ce travail. Les solveurs MOC en trois dimensions sont capables de produire des résultats précis pour des géométries complexes. Bien que précis, le coût computationnel associé à ce type de solveur est très important. Une représentation polynomiale en direction axiale du flux angulaire des neutrons a été utilisée pour réduire ce coût computationnel.Le travail réalisé pendant cette thèse peut être considéré comme divisé en trois parties: transport, accélération et autres. La première partie est constituée par l'implémentation de l'approximation polynomiale choisie dans les équations de transmission et de bilan typiques de la Méthode des Caractéristiques. Cette partie a aussi été caractérisée par le calcul d'une série de coefficients numériques qui se sont révélés nécessaires afin d'obtenir un algorithme stable. Pendant la deuxième partie, on a modifié et implémenté la solution des équations de la méthode d'accélération DPN. Cette méthode était déjà utilisée pour l'accélération et des itérations internes et externes dans TDT pour les solveurs deux et trois dimensionnels avec l'approximation des flux plat, quand ce travail a commencé. L'introduction d'une approximation polynomiale a demandé plusieurs développements numériques regardant la méthode d'accélération. Dans la dernière partie de ce travail on a recherché des solutions pour un mélange de différents problèmes liés aux premières deux parties. En premier lieux, on a eu à faire avec des instabilités numériques associées à une discrétisation spatiale ou angulaire pas suffisamment précise, soit pour la partie transport que pour la partie d'accélération. Ensuite, on a essayé d'utiliser différentes méthodes pour réduire l'empreinte mémoire des coefficients d'accélération. L'approche qu'on a finalement choisie se base sur une régression non-linéaire au sens des moindres carrés de la dépendance en fonction des sections efficaces typique de ces coefficients. L'approche standard consiste dans le stockage d'une série de coefficients pour chaque groupe d'énergie. La méthode de régression permet de remplacer cette information avec une série de coefficients calculés pendant la régression qui sont utilisés pour reconstruire les matrices d'accélération au cours des itérations. Cette procédure ajoute un certain coût computationnel à la méthode, mais nous pensons que la réduction de la mémoire rende ce surcoût acceptable.En conclusion, le travail réalisé a été concentré sur l'application d'une simple approximation polynomiale avec l'objectif de réduire le coût computationnel et l'empreinte mémoire associées à un solveur basée sur la Méthodes des Caractéristiques qui est utilisé pour calculer le flux neutroniques pour des géométries à trois dimensions extrudées. Même si cela ne constitue pas une amélioration radicale des performances, l'approximation d'ordre supérieur qu'on a introduit permet une réduction en termes de mémoire et de temps de calcul d'un facteur compris entre 2 et 5, selon le cas. Nous pensons que ces résultats constitueront une base fertile pour des futures améliorations. / The purpose of this PhD is the implementation of an axial polynomial approximation in a three-dimensional Method Of Characteristics (MOC) based solver. The context of the work is the solution of the steady state Neutron Transport Equation for critical systems, and the practical implementation has been realized in the Two/three Dimensional Transport (TDT) solver, as a part of the APOLLO3® project. A three-dimensional MOC solver for 3D extruded geometries has been implemented in this code during a previous PhD project, relying on a piecewise constant approximation for the neutrons fluxes and sources. The developments presented in the following represent the natural continuation of this work. Three-dimensional neutron transport MOC solvers are able to produce accurate results for complex geometries. However accurate, the computational cost associated to this kind of solvers is very important. An axial polynomial representation of the neutron angular fluxes has been used to lighten this computational burden.The work realized during this PhD can be considered divided in three major parts: transport, acceleration and others. The first part is constituted by the implementation of the chosen polynomial approximation in the transmission and balance equations typical of the Method Of Characteristics. This part was also characterized by the computation of a set of numerical coefficients which revealed to be necessary in order to obtain a stable algorithm. During the second part, we modified and implemented the solution of the equations of the DPN synthetic acceleration. This method was already used for the acceleration of both inners and outers iteration in TDT for the two and three dimensional solvers at the beginning of this work. The introduction of a polynomial approximation required several equations manipulations and associated numerical developments. In the last part of this work we have looked for the solutions of a mixture of different issues associated to the first two parts. Firstly, we had to deal with some numerical instabilities associated to a poor numerical spatial or angular discretization, both for the transport and for the acceleration methods. Secondly, we tried different methods to reduce the memory footprint of the acceleration coefficients. The approach that we have eventually chosen relies on a non-linear least square fitting of the cross sections dependence of such coefficients. The default approach consists in storing one set of coefficients per each energy group. The fit method allows replacing this information with a set of coefficients computed during the regression procedure that are used to re-construct the acceleration matrices on-the-fly. This procedure of course adds some computational cost to the method, but we believe that the reduction in terms of memory makes it worth it.In conclusion, the work realized has focused on applying a simple polynomial approximation in order to reduce the computational cost and memory footprint associated to a Method Of Characteristics solver used to compute the neutron fluxes in three dimensional extruded geometries. Even if this does not a constitute a radical improvement, the high order approximation that we have introduced allows a reduction in terms of memory and computational times of a factor between 2 and 5, depending on the case. We think that these results will constitute a fertile base for further improvements.

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