Hydrogen embrittlement can manifest itself as hydride formation in structures when in contact with hydrogen-rich environments, e.g. in space and nuclear power applications. To supplant experimentation, modeling of such phenomena is beneficial to make life prediction reduce cost and increase the understanding. In the present work, two different approaches based on phase field theory are employed to study the precipitation kinetics of a second phase in a metal, with a special focus on the application of hydride formation in hexagonal close-packed metals. For both presented models, a single component of the non-conserved order parameter is utilized to represent the microstructural evolution. Throughout the modelling the total free energy of the system is minimized through the time-dependent Ginzburg-Landau equation, which includes a sixth order Landau potential in the first model, whereas one of fourth order is used for the second model. The first model implicitly incorporates the stress field emanating from a sharp crack through the usage of linear elastic fracture mechanics and the governing equation is solved numerically for both isotropic and anisotropic bodies by usage of the finite volume method. The second model is applied to plate and notched cantilever geometries, and it includes an anisotropic expansion of the hydrides that is caused by the hydride precipitation. For this approach, the mechanical and phase transformation aspects are coupled and solved simultaneously for an isotropic material using the finite element method. Depending on the Landau potential coefficients and the crack-induced hydrostatic stress, for the first model the second-phase is found to form in a confined region around the crack tip or in the whole material depending on the material properties. From the pilot results obtained with the second model, it is shown that the applied stress and considered anisotropic swelling induces hydride formation in preferential directions and it is localized in high stress concentration areas. The results successfully demonstrate the ability of both approaches to model second-phase formation kinetics that is triggered by flaw-induced stresses and their capability to reproduce experimentally observed hydride characteristics such as precipitation location, shape and direction. / <p>Note: The papers are not included in the fulltext online.</p><p>Paper I and II in thesis as manuscripts.</p>

Directive-based programming of graphics processing units (GPUs) has recently appeared as a viable alternative to using specialized low-level languages such as CUDA C and OpenCL for general-purpose GPU programming. This technique, which uses directive or pragma statements to annotate source codes written in traditional high-level languages, is designed to permit a unified code base to serve multiple computational platforms and to simplify the transition of legacy codes to new architectures. This work analyzes the popular OpenACC programming standard, as implemented by the PGI compiler suite, in order to evaluate its utility and performance potential in computational fluid dynamics (CFD) applications. Of particular interest is the handling of stencil algorithms, which are an important component of finite-difference and finite-volume numerical methods. To this end, the process of applying the OpenACC Fortran API to a preexisting finite-difference CFD code is examined in detail, and all modifications that must be made to the original source in order to run efficiently on the GPU are noted. Optimization techniques for OpenACC are also explored, and it is demonstrated that tuning the code for a particular accelerator architecture can result in performance increases of over 30%. There are also some limitations and programming restrictions imposed by the API: it is observed that certain useful features of modern Fortran (2003/8) are effectively disabled within OpenACC regions. Finally, a combination of OpenACC and OpenMP directives is used to create a truly cross-platform Fortran code that can be compiled for either CPU or GPU hardware. The performance of the OpenACC code is measured on several contemporary NVIDIA GPU architectures, and a comparison is made between double and single precision arithmetic showing that if reduced precision can be tolerated, it can lead to significant speedups. To assess the performance gains relative to a typical CPU implementation, the execution time for a standard benchmark case (lid-driven cavity) is used as a reference. The OpenACC version is compared against the identical Fortran code recompiled to use OpenMP on multicore CPUs, as well as a highly-optimized C++ version of the code that utilizes hardware aware programming techniques to attain higher performance on the Intel Xeon platforms being tested. Low-level optimizations specific to these architectures are analyzed and it is observed that the stencil access pattern required by the structured-grid CFD code sometimes leads to performance degrading conflict misses in the hardware managed CPU caches. The GPU code, which primarily uses software managed caching, is found to be free from these issues. Overall, it is observed that the OpenACC GPU code compares favorably against even the best optimized CPU version: using a single NVIDIA K20x GPU, the Fortran+OpenACC code is seen to outperform the optimized C++ version by 20% and the Fortran+OpenMP version by more than 100% with both CPU codes running on a 16-core Xeon workstation. / Master of Science

In this Thesis we explore, both theoretically and numerically, splitting strategies for a hyperbolic system of one-dimensional (1D) blood flow equations with a passive scalar transport equation. Our analysis involves a two-step framework that includes splitting at the level of partial differential equations (PDEs) and numerical methods for discretizing the ensuing problems. This study is inspired by the original flux splitting approach of Toro and Vázquez-Cendón (2012) originally developed for the conservative Euler equations of compressible gas dynamics. In this approach the flux vector in the conservative case, and the system matrix in the non-conservative one, are split into advection and pressure terms: in this way, two systems of partial differential equations are obtained, the advection system and the pressure system. From the mathematical as well as numerical point of view, a basic problem to be solved is the special Cauchy problem called the Riemann problem. This latter provides an analytical solution to evaluate the performance of the numerical methods and, in our approach, it is of primary importance to build the presented numerical schemes. In the first part of the Thesis a detailed theoretical analysis is presented, involving the exact solution of the Riemann problem for the 1D blood flow equations, depicted for a general constant momentum correction coefficient and a tube law that allows to describe both arteries and veins with continuous or discontinuous mechanical and geometrical properties and an advection equation for a passive scalar transport. In literature, this topic has been already studied only for a momentum correction coefficient equal to one, that is related to the prescribed velocity profile and in this case corresponds to a flat one, i.e. an inviscid fluid. In the case of discontinuous properties, only the subsonic regime is considered. In addition we propose a procedure to compute the obtained exact solution and finally we validate it numerically, by comparing exact solutions to those obtained with well-known, numerical schemes on a carefully designed set of test problems. Furthermore, an analogous theoretical analysis and resolution algorithm are presented for the advection system and the pressure system arising from the splitting at the level of PDEs of the complete system of 1D blood flow equations. It is worth noting that the pressure system, in case of veins, presents a loss of genuine non-linearity resulting in the formation of rarefactions, shocks and compound waves, these latter being a composition of rarefactions and shocks. In the second part of the Thesis we present novel finite volume-type, flux splitting-based, numerical schemes for the conservative 1D blood flow equations and splitting-based numerical schemes for the non-conservative 1D blood flow equations that incorporate an advection equation for a passive scalar transport, considering tube laws that allow to model blood flow in arteries and veins and take into account a general constant momentum correction coefficient. A detailed efficiency analysis is performed in order to showcase the advantages of the proposed methodologies in comparison to standard approaches.

The present work deals with the extension of Acoustic Flux Vector Splitting (AFVS) scheme for the Compressible Viscous flow computations. Accurate viscous flow computations require much finer grids with adequate clustering of grid points in certain regions. Viscous flow computations are performed on unstructured triangulated grids. Solving Navier-Stokes equations involves the inviscid Euler part and the viscous part. The inviscid part of the fluxes are computed using the Acoustic Flux Vector Splitting scheme and the viscous part which is diffusive in nature does not require upwinding and is taken care using a central difference type of scheme. For these computations both the cell centered and the cell vertex finite volume methods are used. Higher order accuracy on unstructured meshes is achieved using the reconstruction procedure. Test cases are chosen in such a way that the performance of the scheme can be evaluated for different range of mach numbers. We demonstrate that higher order AFVS scheme in conjunction with a suitable grid adaptation strategy produce results that compare well with other well known schemes and the experimental data. An assessment of the relative performance of the AFVS scheme with the Roe scheme is also presented.

<p align="justify">This work deals with the development of numerical methods for compressible flow simulation with application to the interaction of fluid flows and structural bodies.</p> <p align="justify">First, we develop numerical methods based on multidimensional upwind residual distribution (RD) schemes. Theoretical results for the stability and accuracy of the methods are given. Then, the RD schemes for unsteady problems are extended for computations on moving meshes. As a second approach, cell centered and vertex centered finite volume (FV) schemes are considered. The RD schemes are compared to FV schemes by means of the 1D modified equation and by the comparison of the numerical results for scalar problems and system of Euler equations. We present a number of two and three dimensional steady and unsteady test cases, illustrating properties of the numerical methods. The results are compared with the theoretical solution and experimental data.</p> <p align="justify">In the second part, a numerical method for fluid-structure interaction problems is developed. The problem is divided into three distinct sub-problems: Computational Fluid Dynamics, Computational Solid Mechanics and the problem of fluid mesh movement. The problem of Computational Solid Mechanics is formulated as a system of partial differential equations for an anisotropic elastic continuum and solved by the finite element method. The mesh movement is determined using the pseudo-elastic continuum approach and solved again by the finite element method. The coupling of the problems is achieved by a simple sub-iterative approach. Capabilities of the methods are demonstrated on computations of 2D supersonic panel flutter and 3D transonic flutter of the AGARD 445.6 wing. In the first case, the results are compared with the theoretical solution and the numerical computations given in the references. In the second case the comparison with experimental data is presented.</p>

Le but de ce mémoire de recherche est d'étudier les convections naturelle et mixte d'écoulements fluides, et de développer et valider des méthodes numériques pour le suivi d'interfaces afin de traiter plus tard des écoulements incompressibles de fluides immiscibles. Dans une première étape, une méthode numérique originale, basée sur des discrétisations Volumes Finis, est développée pour modéliser les écoulements à faible nombre de Mach et grands écarts de température. Trois applications physiques, portant sur l'écoulement d'air à travers des plaques verticales parallèles chauffées, sont étudiées. Nous avons montré que l'espacement optimal, correspondant au pic de flux de chaleur transféré d'un réseau de plaques parallèles isothermes refroidies par convection mixte, est plus faible que ceux obtenus en convections naturelle ou forcée lorsque la chute de pression à la sortie est constante. Nous avons également prouvé que les écoulements de convection mixte à débit imposé peuvent présenter des solutions physiques inattendues ; un modèle alternatif basé sur une pression totale imposée à l'entrée et une pression fixée à la sortie donne de meilleurs résultats. Pour des canaux soumis un flux de chaleur sur une paroi seule, le rayonnement de surface tend à supprimer l'apparition des recirculations à la sortie et à uniformiser les températures des parois. Dans une seconde étape, le modèle mathématique couplant les équations de Navier-Stokes incompressibles et la méthode Level-Set pour le suivi d'interfaces est développé. Des améliorations de la conservation du volume fluide par l'utilisation de schémas de discrétisation d'ordres élevés (ENO-WENO) pour l'équation de transport et des variantes de l'équation de la distance signée sont discutées / The aim of this research dissertation is at studying natural and mixed convections of fluid flows, and to develop and validate numerical schemes for interface tracking in order to treat incompressible and immiscible fluid flows, later. In a first step, an original numerical method, based on Finite Volume discretizations, is developed for modeling low Mach number flows with large temperature gaps. Three physical applications on air flowing through vertical heated parallel plates were investigated. We showed that the optimum spacing corresponding to the peak heat flux transferred from an array of isothermal parallel plates cooled by mixed convection is smaller than those for natural or forced convections when the pressure drop at the outlet keeps constant. We also proved that mixed convection flows resulting from an imposed flow rate may exhibit unexpected physical solutions; alternative model based on prescribed total pressure at inlet and fixed pressure at outlet sections gives more realistic results. For channels heated by heat flux on one wall only, surface radiation tends to suppress the onset of recirculations at the outlet and to unify the walls temperature. In a second step, the mathematical model coupling the incompressible Navier-Stokes equations and the Level-Set method for interface tracking is derived. Improvements in fluid volume conservation by using high order discretization (ENO-WENO) schemes for the transport equation and variants of the signed distance equation are discussed

On étudie des phénomènes de séparation d'écoulement avec deux approches différentes. Dans la première partie, on considère des écoulements 2D, instationnaires, incompressibles et non visqueux. Un modèle analytique-numérique, basé sur la jonction d'une transformation conforme et d'une méthode aux tourbillons ponctuels, est construit pour définir l'écoulement potentiel dans un domaine doublement connecté où les corps sont caractérisés par une variation temporelle de leur circulation. En particulier, on s'intéresse à l'étude de l'écoulement autour d'un VAWT avec deux pales. Dans la seconde partie on considère des écoulements visqueux et compressibles. On construit un solveur qui résoud les équations de Navier-Stokes en y introduisant une technique de pénalisation: les corps sont modélisés comme des milieux poreux ayant une porosité très petite par rapport à la porosité du fluide extérieur. Cette technique permet d'utiliser des maillages cartésiens pour des géométries très complexes. / In the present work flow separation phenomena are investigated by means of two different approaches. In the first part, 2D unsteady incompressible inviscid flows are studied. An analytical-numerical model, based on the conjunction of a conformal mapping and a point vortex method, is built to define the potential flow field in a doubly connected domain where bodies are characterized by a variation in time of their circulation. In particular, the study of the unsteady flow past a 2-blade Darrieus VAWT is addressed. Until now the study of vortex motions has only been described in doubly-connected flow fields where the circulations have a constant null value. The flow field here analysed has a deep unsteadiness, which determines the circulations varying in time: so a technique is developed to uniquely define the circulations around the bodies. Three conditions result necessary to be imposed: in addition to the two Kutta conditions at the trailing edges, another one has to be imposed in order to respect the Kelvin theorem. With a classical configuration, this machine, experiencing angles of attack of opposite values, gives rise to complex vortex shedding phenomena that reduce its performances and stress its structure. In order to control the flow separation from the blades, an innovative solution is qualitatively investigated which consists of taking blade profiles provided with vortex trapping cavities. Interesting results are obtained, even if in the limit of inviscid flow. In the second part compressible viscous flows are taken into account. A fully Navier-Stokes equations solver is implemented introducing the penalization technique. The idea is to replace the bodies by the fluid, in a way that also into the bodies the penalized Navier-Stokes equations remain valid, respecting the boundary conditions on their contours. Starting from this purpose, the bodies are considered as porous media with a little porosity with respect to that of the external flow, which tends to infinity. This technique allows simple Cartesian meshes to be used, also for very complex geometries like those of industrial interest. The resulting code is tested on different flow fields, both steady and unsteady, both subsonic and supersonic, obtaining always a good agreement with other theoretical and numerical results described in literature.

Ce travail porte sur la résolution numérique des transferts couplés par rayonnement et conduction au sein d'un milieu semi-transparent pour une géométrie 3D de forme complexe. Le rayonnement thermique est simulé par un code de calcul développé durant cette thèse. Ce code résout l'équation du transfert radiatif (ETR) par une méthode aux volumes finis (MVF) avec une formulation " cell-vertex " s'appliquant à des maillages tétraédriques non structurés. Il utilise un schéma de fermeture de type exponentiel, un ordre de parcours ainsi qu'une résolution matricielle innovante pour la MVF appliquée à l'ETR. Le modèle mis en place traite des milieux absorbants, émettants, gris ou non-gris bordés par des surfaces noires ou opaques à réflexion diffuse. Le couplage rayonnement-conduction s'effectue sur le même maillage avec un code d'éléments finis pour la conduction. La validation du code de rayonnement et du couplage passe par de nombreux cas tests issus de la littérature. Il aborde les milieux gris, isotherme avec différentes géométries où les effets de la discrétisation spatiale et angulaire sont observés au travers d'une étude de sensibilité. Trois schémas de fermeture ont été étudiés sur un milieu transparent pour montrer leurs influences sur la précision et la diffusion numérique. Les études des transferts de chaleur couplés traitent le problème de l'équilibre radiatif et du couplage conduction-rayonnement en régime stationnaire ou instationnaire avec les équations adimensionnées. La dernière étude porte sur un milieu non-gris tel que le verre en considérant la conduction et le rayonnement en régime stationnaire avec une méthode spectrale par bande pour la partie radiative / This work deals with the numerical solution of coupled radiative and conductive heat transfer in participating media in complex 3D geometries. Thermal radiation is simulated by a numerical code developed during this thesis. This code solves the radiative transfer equation (RTE) by a modified finite volume method (FVM) with a cell-vertex formulation applied to unstructured tetrahedral meshes. It uses a closure relation based on an exponential scheme, a marching order map and an innovative matrix solution for the FVM applied to the RTE. The model is applied to absorbing-emitting, grey or non-grey media bounded by black or opaque walls with diffuse reflection. The mesh used for the radiation-conduction coupling is the one used by the finite element code for the conduction. The validation of the radiative code and the coupling are carried out through several test cases taken from the literature. Grey and isothermal media with different geometries are considered, and the effects of the spatial and angular discretizations are observed through a sensitivity study. Three closure schemes have been studied on a transparent medium in order to show their influence on the accuracy and false scattering. Studies of coupled heat transfer are carried out on radiative equilibrium problems and coupled radiation-conduction problems in steady or transient states with the dimensionless equations. Finally a non-grey medium such glass is also studied, considering conduction and radiation in steady state with a spectral band model for radiation

Malgré l'efficacité informatique et la faible dissipation numérique de la méthode de Boltzmann sur réseau (LBM) classique reposant sur un algorithme de propagation-collision, cette méthode est limitée aux maillages cartésiens uniformes. L'adaptation de l'étape de discrétisation à différentes échelles de la mécanique des fluides est généralement réalisée par des schémas LBM à échelles multiples, dans lesquels le domaine de calcul est décomposé en plusieurs sous-domaines uniformes avec différentes résolutions spatiales et temporelles. Pour des raisons de connectivité, le facteur de résolution des sous-domaines adjacents doit être un multiple de deux, introduisant un changement abrupt des échelles spatio-temporelles aux interfaces. Cette spécificité peut déclencher des instabilités numériques et produire des sources de bruit parasite rendant l'exploitation de simulations à finalités aéroacoustiques impossible. Dans la présente thèse, nous avons d'abord élucidé le sujet du raffinement de maillage dans la LBM classique en soulignant les défis et les sources potentielles d'erreur. Par la suite, une méthode de Boltzmann sur réseau hybride (HLBM) est proposée, combinant l'algorithme de propagation-collision avec un algorithme de flux au sens eulérien obtenu à partir d'une discrétisation en volumes finis des équations de Boltzmann à vitesse discrète. La HLBM combine à la fois les avantages de la LBM classique et une flexibilité géométrique accrue. La HLBM permet d'utiliser des maillages cartésiens non-uniformes. La validation de la méthode hybride sur des cas tests 2D à finalité aéroacoustique montre qu'une telle approche constitue une alternative viable aux schémas Boltzmann sur réseau à échelles multiples, permettant de réaliser des raffinements locaux en H. Enfin, un couplage original, basé sur l'algorithme de propagation-collision et une formulation isotherme des équations de Navier-Stokes en volumes finis, est proposé. Une telle tentative présente l'avantage de réduire le nombre d'équations du solveur volumes finis tout en augmentant la stabilité numérique de celui-ci, en raison d'une condition CFL plus favorable. Les deux solveurs sont couplés dans l'espace des moments, où la solution macroscopique du solveur Navier-Stokes est injectée dans l'algorithme de propagation-collision à l'aide de la collision des moments centrés. La faisabilité d'un tel couplage est démontrée sur des cas tests 2D, et les résultas obtenus sont comparés avec la HLBM. / Despite the inherent efficiency and low dissipative behaviour of the standard lattice Boltzmann method (LBM) relying on a two step stream and collide algorithm, a major drawback of this approach is the restriction to uniform Cartesian grids. The adaptation of the discretization step to varying fluid dynamic scales is usually achieved by multi-scale lattice Boltzmann schemes, in which the computational domain is decomposed into multiple uniform subdomains with different spatial resolutions. For the sake of connectivity, the resolution factor of adjacent subdomains has to be a multiple of two, introducing an abrupt change of the space-time discretization step at the interface that is prone to trigger instabilites and generate spurious noise sources that contaminate the expected physical pressure signal. In the present PhD thesis, we first elucidate the subject of mesh refinement in the standard lattice Boltzmann method and point out challenges and potential sources of error. Subsequently, we propose a novel hybrid lattice Boltzmann method (HLBM) that combines the stream and collide algorithm with an Eulerian flux-balance algorithm that is obtained from a finite-volume discretization of the discrete velocity Boltzmann equations. The interest of a hybrid lattice Boltzmann method is the pairing of efficiency and low numerical dissipation with an increase in geometrical flexibility. The HLBM allows for non-uniform grids. In the scope of 2D periodic test cases, it is shown that such an approach constitutes a valuable alternative to multi-scale lattice Boltzmann schemes by allowing local mesh refinement of type H. The HLBM properly resolves aerodynamics and aeroacoustics in the interface regions. A further part of the presented work examines the coupling of the stream and collide algorithm with a finite-volume formulation of the isothermal Navier-Stokes equations. Such an attempt bears the advantages that the number of equations of the finite-volume solver is reduced. In addition, the stability is increased due to a more favorable CFL condition. A major difference to the pairing of two kinetic schemes is the coupling in moment space. Here, a novel technique is presented to inject the macroscopic solution of the Navier-Stokes solver into the stream and collide algorithm using a central moment collision. First results on 2D tests cases show that such an algorithm is stable and feasible. Numerical results are compared with those of the previous HLBM.

Este trabalho tem como principal objetivo o desenvolvimento de um método numérico para simulação das grandes escalas de escoamentos turbulentos tridimensionais utilizando uma modelagem de turbulência baseada em filtragem temporal (denominada TLES - Temporal Large Eddy Simulation). O método desenvolvido combina discretizações temporais com ordem de mínima precisão 2 (Adams-Bashforth, QUICK, Runge-Kutta), um método de projeção de ordem 2, com discretizações espaciais também de ordem 2 obtidas pelo método de volumes finitos. Esta metodologia foi empregada na simulação de problemas teste turbulentos como o canal e a cavidade impulsionada, sendo este último resultado simulado pela primeira vez com modelagem TLES. Os resultados mostram uma excelente concordância quando comparado com resultados de simulações diretas (DNS) e dados experimentais, superando resultados clássicos obtidos com formulação LES com filtragem espacial. / The main objective of this work is to develop a numerical method for large eddy simulation of tridimensional turbulent flows using a model based on temporal filtering (TLES - Temporal Large Eddy Simulation). The developed method combines at least 2nd order temporal discretizations (Adams-Bashforth, QUICK, Runge-Kutta), a 2nd order projection method, and 2nd order spatial discretizations obtained by the finite volume method. This methodology was employed to the simulation of turbulent benchmark problems such as channel and lid-driven cavity flows. The latter is simulated for the first time using a TLES turbulence modelling. Results show excellent agreement when compared to Direct Numerical Simulations (DNS) and experimental data, with better results than classical results produced by standard LES formulation with spatial filtering.