In recent years, additive manufacturing (AM) of Alloy 718 has received increasing interest in the field of manufacturing engineering owing to its attractive features compared to those of conventional manufacturing methods. The ability to produce complicated geometries, low cost of retooling, and control of the microstructure are some of the advantages of the AM process over traditional manufacturing methods. Nevertheless, during the building process, the build material undergoes complex thermal conditions owing to the inherent nature of the process. This results in phase transformation from liquid to solid and solid state. Thus, it creates microstructural gradients in the built objects, and as a result,heterogeneous material properties. The manufacturing process, including the following heat treatment that is used to minimise the heterogeneity, will cause the additively manufactured material to behave differently when compared to components produced by conventional manufacturing methods. Therefore, understanding the microstructure formation during the building and subsequent post-heat treatment is important, which is the objective of this work. Alloy 718 is a nickel-iron based super alloy that is widely used in the aerospace industry and in the gas turbine power plants for making components subjected tohigh temperatures. Good weldability, good mechanical properties at high temperatures, and high corrosion resistance make this alloy particularly suitablefor these applications. Nevertheless, the manufacturing of Alloy 718 components through traditional manufacturing methods is time-consuming and expensive. For example, machining of Alloy 718 to obtain the desired shape is difficult and resource-consuming, owing to significant material waste. Therefore, the application of novel non-conventional processing methods, such as AM, seems to be a promising technique for manufacturing near-net-shape complex components.In this work, microstructure modelling was carried out by using multiphase-field modelling to model the microstructure evolution in electron beam melting (EBM) and laser metal powder directed energy deposition (LMPDED) of Alloy 718 and x subsequent heat treatments. The thermal conditions that are generated during the building process were used as input to the models to predict the as-built microstructure. This as-built microstructure was then used as an input for the heat treatment simulations to predict the microstructural evolution during heat treatments. The results showed smaller dendrite arm spacing (one order of magnitude smaller than the casting material) in these additive manufactured microstructures, which creates a shorter diffusion length for the elements compared to the cast material. In EBM Alloy 718, this caused the material to have a faster homogenisation during in-situ heat treatment that resulting from the elevated powder bed temperature (> 1000 °C). In addition, the compositional segregation that occurs during solidification was shown to alter the local thermodynamic and kinetic properties of the alloy. This was observed in the predicted TTT and CCT diagrams using the JMat Pro software based on the predicted local segregated compositions from the multiphase-field models. In the LMPDED Alloy 718 samples, this resulted in the formation of δ phase in the interdendritic region during the solution heat treatment. Moreover, this resulted in different-size precipitation of γ'/γ'' in the inter-dendritic region and in the dendrite core. Themicro structure modelling predictions agreed well with the experimental observations. The proposed methodology used in this thesis work can be an appropriate tool to understand how the thermal conditions in AM affect themicro structure formation during the building process and how these as-built microstructures behave under different heat treatments.

Made available in DSpace on 2015-03-26T13:45:37Z (GMT). No. of bitstreams: 1 texto completo.pdf: 600673 bytes, checksum: 5c37453f66b222da0e1fe0d0fc0c2e66 (MD5) Previous issue date: 2014-02-28 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / In this present Work We study a model Of phase ñeld rnodeling the evolution of solidiñcation process that Occurs in Certain binary alloys. We obtain existence Of solution and results under the hypotheses of regularity the nonlinearities are Lipschitz and limited. The non-linearity involved in the phase ñeld equation is a potential double-well type. We use throughout the Work the ñxed point theorern Of Leray-Schauder and the Galerkin method. / No presente trabalho estudamos urn modelo de Campo de fase que modela a evolução dos processos de solidiñcação que Ocorre ern Certas ligas binárias. Obte- rnos a existência de solução e resultados de regularidade sob as hipóteses das não linearidades serern Lipschitz e limitadas. A não linearidade envolvida na equação de Campo de fase é urn potencial do tipo poç0-duplo. Utilizamos ao longo do trabalho 0 teorerna do ponto ñXO de Leray-Schauder e 0 rnétodo de Galerkin.

Un fluide porté à une température et pression supérieures à celles du point critique est communément appelé fluide supercritique. Ce fluide possède des propriétés particulièrement intéressantes à cheval entre celles des gaz et celle des liquides. En effet, la masse volumique d’un fluide supercritique est proche de celle d’un liquide tandis que sa viscosité est proche de celle d’un gaz. Une des caractéristiques particulières de ces fluides quand ils s’approchent du point critique est que plusieurs des propriétés thermo-physiques montrent un comportement singulier (compressibilité divergente, diffusivité thermique évanescente etc). Dans ce travail, un modèle mathématique basé sur les équations de Navier-Stokes couplées à celle de l’énergie est proposé afin d’étudier les écoulements de ces fluides très proches de leur point critique. La validation du modèle a été effectuée sur un problème de propagation d’onde acoustique dans l'eau. Nous avons ainsi observé que des solutions précises avec des schémas implicites pour des systèmes non linéaires sont possibles avec des nombres de Courant élevés. L’étude des écoulements dans des fluides supercritiques, lorsqu'ils sont assujettis à une trempe thermique et à une vibration simultanées ont montré que de telles conditions pouvaient conduire à la formation d’instabilités thermo-vibrationnelles, en particulier les instabilités de Rayleigh-vibrationnelles et paramétriques. Les simulations numériques nous ont permis de relever deux phénomènes particulièrement surprenants : (i) la température du fluide à l’intérieur du domaine devient inférieure à la trempe de température imposée à la frontière et (ii) une oscillation des doigts d’instabilité apparaît dans la couche limite thermique dans la direction de la vibration. Dans le cas des fluides sous le point critique (cas diphasique), le modèle compressible développé est couplé à un de champ de phase (“phase field”) dans les conditions isothermes. Des cas tests élémentaires ont été considérés avec succès. Une discussion est proposée afin d’étendre le modèle dans le cas d’une transition continue du régime supercritique au régime sous-critique et vice-versa. / A fluid, in addition to its liquid and gas phase, is known to exist in another phase, wherein the fluid inherits some properties of both the phases. Such a fluid is called a supercritical fluid and the conditions (pressure and temperature) beyond which the fluid exists in this state is called the critical point. One of the peculiar feature of the fluids near the critical point is that the various thermo-physical properties show a singular behavior, such as diverging compressibility, vanishing thermal diffusivity etc. The flow behavior near the critical point leads to intriguing flow features ascribed to the strong thermo-mechanical coupling whose in-depth investigation can be limited by experimental constraints especially during a continuous transition from supercritical to subcritical regime. The current work focuses on analyzing the flow behavior in near-critical fluids with prime focus on supercritical fluids. This is achieved by developing a mathematical and numerical model which is followed by the validation study and error analysis of the numerical scheme wherein unusual behavior of the Courant number is observed. Subsequently, the flow behavior of supercritical fluid is studied when simultaneously subjected to thermal quench and vibration, mainly Rayleigh-vibrational and parametric instabilities, their physical mechanism and various parameters affecting them. In addition, two captivating phenomena, firstly where the temperature of the fluid region drops below the imposed boundary condition and secondly, the see-saw motion of the thermal boundary layer are observed and physical explanations are provided. In order to investigate the flow dynamics in subcritical regime, phase-field modelling approach is explored for isothermal conditions. The model is examined for elementary test cases illustrating the feasibility to extend the model for a continuous transition from supercritical to subcritical regime.

Cette thèse porte essentiellement sur l'étude des solutions stationnaires, en dimension 1 d'espace, d'unmodèle de champs de phase cristallin introduit par Elder en 2002. Ainsi, nous prouvons, par la méthode deréduction de Lyapunov-Schmidt et la technique des multiparamètres, l'existence de courbes de solutionsbifurquantes stationnaires lorsque le noyau de l'opérateur linéarisé, au voisinage de la solution triviale estde dimension 2. Une parenthèse est ouverte pour la comparaison de l'énergie de la solution bifurquantepar rapport à celle la solution triviale. Aussi, grâce au principe de la stabilité réduite, nous fournissonsdes ensembles précis de valeurs des paramètres de bifurcation pour lesquelles les solutions obtenues sontstables ou instables. Ces résultats théoriques sont corroborés par plusieurs tests numériques.Par ailleurs, dans le cas classique du noyau unidimensionel, nous établissons des diagrammes de phasespermettant de comprendre les différentes orientations de courbes de solutions non triviales au voisinage dechaque point de bifurcation. / This thesis is devoted to the study of stationary solutions of a Phase Field Crystal model, in one spacedimension, introduced by Elder in 2002. Thus, we prove by the Lyapunov-Schmidt method of reductionand the multiparameter technique, the existence of the curves of bifurcating stationary solutions whenthe kernel of the linearized operator near to trivial solution is of two dimension. A parenthesis is open forcomparing the energies of the bifurcating solution and the trivial solution. Also, thanks to the principle ofreduced stability, we provide specific sets of parameter values for wich the obtained solutions are stable orunstable. These theoretical results are confirmed by several numerical tests.Moreover, in the classical case of a one dimensional kernel, we establish the phase diagrams allowing tounderstand the different orientations of non-trivial solutions curves near to of each bifurcation point.

No description available.

We present a new diffuse interface model for the dynamics of inextensible vesicles in a viscous fluid with inertial forces. A new feature of this work is the implementation of the local inextensibility condition in the diffuse interface context. Local inextensibility is enforced by using a local Lagrange multiplier, which provides the necessary tension force at the interface. We introduce a new equation for the local Lagrange multiplier whose solution essentially provides a harmonic extension of the multiplier off the interface while maintaining the local inextensibility constraint near the interface. We also develop a local relaxation scheme that dynamically corrects local stretching/compression errors thereby preventing their accumulation. Asymptotic analysis is presented that shows that our new system converges to a relaxed version of the inextensible sharp interface model. This is also verified numerically. To solve the equations, we use an adaptive finite element method with implicit coupling between the Navier-Stokes and the diffuse interface inextensibility equations. Numerical simulations of a single vesicle in a shear flow at different Reynolds numbers demonstrate that errors in enforcing local inextensibility may accumulate and lead to large differences in the dynamics in the tumbling regime and smaller differences in the inclination angle of vesicles in the tank-treading regime. The local relaxation algorithm is shown to prevent the accumulation of stretching and compression errors very effectively. Simulations of two vesicles in an extensional flow show that local inextensibility plays an important role when vesicles are in close proximity by inhibiting fluid drainage in the near contact region.

<p>A thermodynamically consistent coarsed-grained phase field model was developed to find the conditions under which a heterogeneous porous electrode can be treated as homogeneous in the description of Lithium-ions in rechargeable batteries. Four regimes of behavior under which the transport phenomena can be homogenized to describe porous LIBs were identied: regime (a), where the model is inaccurate, for physically accessible particle packings of aspect ratios smaller than c/a = 0.5 and electrode porosities between 0.34 to 0.45; regime (b), where the model is valid, for particles of aspect ratios greater than c/a = 0.7 and electrode porosities greater than 0.35; regime (c), where the model is valid, but the microstructures are physically inaccessible, and correspond to particles with aspect ratios greater than c/a = 0.7 and electrode porosities smaller than 0.34; and regime (d), where the model is invalid and the porous microstructures are physically inaccessible, and correspond to particles with aspect ratios smaller than c/a = 1 and electrode porosities smaller than 0.34.</p> <p>The developed formulation was applied to the graphite | LixNi1/3Mn1/3Co1/3O2 system to analyze the effect of microstructure and coarsed-grained long-range chemomechanical effects on the electrochemical behavior. Specically, quantiable lithium distribution populations in the cathode, as a result of long range interactions of the diffuse interface, charge effects and mechanical stresses were identified: i) diffusion limited population due to negligible composition gradients, ii) stress-induced population as a result of chemically induced stresses, and iii) lithiation-induced population, as a consequence of the electrochemical potential gradients.</p>

For some alloys martensitic transformation is responsible for the so-called shape memory effect and pseudoelasticity. These properties are used in a wide range of industry applications. Each of these materials is transformed to the shape it was manufactured in when heated to its critical temperature (austenite phase) no matter how seriously it was deformed at lower temperatures (martensite phase). Looking at the microstructure, one can observe significant change of crystalographic lattice depending on temperature and deformation. This the- sis focuses on modelling the evolution of microstructure during deformation for materials in the martensite phase. In this case, the creation of multiple variants of martensite is observed, divided by interfaces where a part of energy is stored. This behaviour can be described by the phase-field model. The numerical im- plementation of this model using the standard finite element method requires large computational costs. The aim of this thesis is to implement this model in MATLAB using a spectral method based on the fast Fourier transform, which is suitable for solving problems on a periodic domain. It is interesting to com- pare the computation using spectral method on a conventional PC with the computation written in FEniCS computed on a cluster. However, the...

Industrial development processes as well as research in physics, materials and engineering science rely on computer modelling and simulation techniques today. With increasing computer power, computations are carried out on multiple scales and involve the analysis of coupled problems. In this work, continuum modelling is therefore applied at different scales in order to facilitate a prediction of the effective material or structural behaviour based on the local morphology and the properties of the individual constituents. This provides valueable insight into the structure-property relations which are of interest for any design process. In order to obtain reasonable predictions for the effective behaviour, numerical models which capture the essential fine scale features are required. In this context, the efficient representation of discontinuities as they arise at, e.g. material interfaces or cracks, becomes more important than in purely phenomenological macroscopic approaches. In this work, two different approaches to the modelling of discontinuities are discussed: (i) a sharp interface representation which requires the localisation of interfaces by the mesh topology. Since many interesting macroscopic phenomena are related to the temporal evolution of certain microscopic features, (ii) diffuse interface models which regularise the interface in terms of an additional field variable and therefore avoid topological mesh updates are considered as an alternative. With the two combinations (i) Extended Finite Elemente Method (XFEM) + sharp interface model, and (ii) Isogeometric Analysis (IGA) + diffuse interface model, two fundamentally different approaches to the modelling of discontinuities are investigated in this work. XFEM reduces the continuity of the approximation by introducing suitable enrichment functions according to the discontinuity to be modelled. Instead, diffuse models regularise the interface which in many cases requires even an increased continuity that is provided by the spline-based approximation. To further increase the efficiency of isogeometric discretisations of diffuse interfaces, adaptive mesh refinement and coarsening techniques based on hierarchical splines are presented. The adaptive meshes are found to reduce the number of degrees of freedom required for a certain accuracy of the approximation significantly. Selected discretisation techniques are applied to solve a coupled magneto-mechanical problem for particulate microstructures of Magnetorheological Elastomers (MRE). In combination with a computational homogenisation approach, these microscopic models allow for the prediction of the effective coupled magneto-mechanical response of MRE. Moreover, finite element models of generic MRE microstructures are coupled with a BEM domain that represents the surrounding free space in order to take into account finite sample geometries. The macroscopic behaviour is analysed in terms of actuation stresses, magnetostrictive deformations, and magnetorheological effects. The results obtained for different microstructures and various loadings have been found to be in qualitative agreement with experiments on MRE as well as analytical results. / Industrielle Entwicklungsprozesse und die Forschung in Physik, Material- und Ingenieurwissenschaft greifen in einem immer stärkeren Umfang auf rechnergestützte Modellierungs- und Simulationsverfahren zurück. Die ständig steigende Rechenleistung ermöglicht dabei auch die Analyse mehrskaliger und gekoppelter Probleme. In dieser Arbeit kommt daher ein kontinuumsmechanischer Modellierungsansatz auf verschiedenen Skalen zum Einsatz. Das Ziel der Berechnungen ist dabei die Vorhersage des effektiven Material- bzw. Strukturverhaltens auf der Grundlage der lokalen Werkstoffstruktur und der Eigenschafen der konstitutiven Bestandteile. Derartige Simulationen liefern interessante Aussagen zu den Struktur-Eigenschaftsbeziehungen, deren Verständnis entscheidend für das Material- und Strukturdesign ist. Um aussagekräftige Vorhersagen des effektiven Verhaltens zu erhalten, sind numerische Modelle erforderlich, die wesentliche Eigenschaften der lokalen Materialstruktur abbilden. Dabei kommt der effizienten Modellierung von Diskontinuitäten, beispielsweise Materialgrenzen oder Rissen, eine deutlich größere Bedeutung zu als bei einer makroskopischen Betrachtung. In der vorliegenden Arbeit werden zwei unterschiedliche Modellierungsansätze für Unstetigkeiten diskutiert: (i) eine scharfe Abbildung, die üblicherweise konforme Berechnungsnetze erfordert. Da eine Evolution der Mikrostruktur bei einer derartigen Modellierung eine Topologieänderung bzw. eine aufwendige Neuvernetzung nach sich zieht, werden alternativ (ii) diffuse Modelle, die eine zusätzliche Feldvariable zur Regularisierung der Grenzfläche verwenden, betrachtet. Mit der Kombination von (i) Erweiterter Finite-Elemente-Methode (XFEM) + scharfem Grenzflächenmodell sowie (ii) Isogeometrischer Analyse (IGA) + diffuser Grenzflächenmodellierung werden in der vorliegenden Arbeit zwei fundamental verschiedene Zugänge zur Modellierung von Unstetigkeiten betrachtet. Bei der Diskretisierung mit XFEM wird die Kontinuität der Approximation durch eine Anreicherung der Ansatzfunktionen gemäß der abzubildenden Unstetigkeit reduziert. Demgegenüber erfolgt bei einer diffusen Grenzflächenmodellierung eine Regularisierung. Die dazu erforderliche zusätzliche Feldvariable führt oft zu Feldgleichungen mit partiellen Ableitungen höherer Ordnung und weist in ihrem Verlauf starke Gradienten auf. Die daraus resultierenden Anforderungen an den Ansatz werden durch eine Spline-basierte Approximation erfüllt. Um die Effizienz dieser isogeometrischen Diskretisierung weiter zu erhöhen, werden auf der Grundlage hierarchischer Splines adaptive Verfeinerungs- und Vergröberungstechniken entwickelt. Ausgewählte Diskretisierungsverfahren werden zur mehrskaligen Modellierung des gekoppelten magnetomechanischen Verhaltens von Magnetorheologischen Elastomeren (MRE) angewendet. In Kombination mit numerischen Homogenisierungsverfahren, ermöglichen die Mikrostrukturmodelle eine Vorhersage des effektiven magnetomechanischen Verhaltens von MRE. Außerderm wurden Verfahren zur Kopplung von FE-Modellen der MRE-Mikrostruktur mit einem Randelement-Modell der Umgebung vorgestellt. Mit Hilfe der entwickelten Verfahren kann das Verhalten von MRE in Form von Aktuatorspannungen, magnetostriktiven Deformationen und magnetischen Steifigkeitsänderungen vorhergesagt werden. Im Gegensatz zu zahlreichen anderen Modellierungsansätzen, stimmen die mit den hier vorgestellten Methoden für unterschiedliche Mikrostrukturen erzielten Vorhersagen sowohl mit analytischen als auch experimentellen Ergebnissen überein.

Title: Studies of Relaxor Ferroelectrics with Spontaneous Polar Nanoregions Author: Petr Ondrejkovič Institute: Institute of Physics of the Czech Academy of Sciences Supervisor: Ing. Jiří Hlinka, Ph.D., Institute of Physics of the Czech Academy of Sciences Abstract: The thesis is devoted to relaxor ferroelectrics with spontaneous polar nanoregions. We have investigated one of the canonical representatives, uniaxial strontium barium niobate, by means of neutron scattering, and also performed computer simulations with a model of a uniaxial ferroelectric with point defects. Neutron scattering studies of strontium barium niobate single crystals under a defined sequence of thermal and electric field treatments elucidate nature of distinct components of its transverse diffuse scattering. These components are associated mainly with the static ferroelectric nanodomain structure and the dynamic order-parameter (polarization) fluctuations. Moreover, high-resolution neutron backscattering experiments allowed us to resolve characteristic frequencies of the order-parameter fluctuations and prove that this component is caused by the same polar fluctuations that are responsible for the Vogel-Fulcher dielectric relaxation, the hallmark of relaxor ferroelectrics. The model system of a uniaxial ferroelectric with point...