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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
131

Mise en oeuvre d'une approche multi-échelles fondée sur le champ de phase pour caractériser la microstructure des matériaux irradiés : application à l'alliage AgCu / A multiscale study based on phase field to predict the microstructure of irradiated materials : application to silver-copper alloy

Demange, Gilles 13 October 2015 (has links)
Anticiper l’évolution de la microstructure d’un matériau en condition d’usage est d’une importance cruciale pour l’industrie. Cette maîtrise du vieillissement nécessite une compréhension claire des mécanismes sous-jacents, qui agissent sur une large gamme d’échelles spatiales et temporelles. Dans cette optique, ce travail de thèse a choisi d’appliquer la méthode de champ de phase qui, en raison du saut d’échelle qu’elle réalise naturellement, est un outil intensivement employé dans le domaine des matériaux, pour prédire l’évolution en temps long de la microstructure. L’enjeu de l’étude a été d’étendre cette méthode à un système porté loin de l’équilibre thermodynamique, en particulier en présence d’irradiation. Nous avons ainsi adopté le formalisme du mélange ionique, introduit par Gras-Marti pour décrire le mélange balistique au sein d’une cascade de déplacements. Par l’utilisation conjointe d’un schéma numérique et d’une approche analytique, il nous a été possible d’établir le diagramme de phase générique d’un matériau irradié. Nous avons ensuite étudié le vieillissement de l’alliage binaire test AgCu sous irradiation, par l’utilisation conjointe de la méthode du champ de phase et d’approches atomistiques, dans une démarche multi-échelles. En fixant les paramètres de contrôle que sont le flux d’irradiation et la température, il nous a ainsi été possible de prédire la taille,la concentration ainsi que la distribution spatiale des nodules de cuivre produits sous irradiation dans cet alliage. La connaissance de ces informations a permis de simuler un diagramme de diffraction en incidence rasante, directement comparable aux diagrammes expérimentaux. / It is of dramatic matter for industry to be able to predict the evolution of material microstructure under working conditions. This requires a clear understanding of the underlying mechanisms, which act on numerous space and time scales. Because it intrinsically performs a scale jump, we chose to use a phase field approach, which is widely used amidst the condensed matter community to study the aging of materials. The first challenge of this work was to extend this formalism beyond its thermodynamic scope and embrace the case of far from equilibrium systems when subjected to irradiation. For that purpose, we adopted the model of ion mixing, developed by Gras Marti to account for ballistic exchanges within a displacements cascade. Based on a numerical scheme and ananalytical method, we were able to describe the generic microstructure signature for materials under irradiation.We then applied this formalism to the particular case of the immiscible binary alloy AgCu.With the joined use of the phase field approach and atomistic methods, we managed to predict how the temperature and the irradiation flux tailor the main microstructure features such as the size, the concentration and the distribution of copper precipitates. This eventually allowed us to simulate a diffraction pattern in grazing incidence, which is directly comparable to experimental ones.
132

Gradient-damage modeling of dynamic brittle fracture : variational principles and numerical simulations / Analyse de la rupture dynamique fragile via les modèles d'endommagement à gradient : principes variationnels et simulations numériques

Li, Tianyi 06 October 2016 (has links)
Une bonne tenue mécanique des structures du génie civil en béton armé sous chargements dynamiques sévères est primordiale pour la sécurité et nécessite une évaluation précise de leur comportement en présence de propagation dynamique de fissures. Dans ce travail, on se focalise sur la modélisation constitutive du béton assimilé à un matériau élastique-fragile endommageable. La localisation des déformations sera régie par un modèle d'endommagement à gradient où un champ scalaire réalise une description régularisée des phénomènes de rupture dynamique. La contribution de cette étude est à la fois théorique et numérique. On propose une formulation variationnelle des modèles d'endommagement à gradient en dynamique. Une définition rigoureuse de plusieurs taux de restitution d'énergie dans le modèle d'endommagement est donnée et on démontre que la propagation dynamique de fissures est régie par un critère de Griffith généralisé. On décrit ensuite une implémentation numérique efficace basée sur une discrétisation par éléments finis standards en espace et la méthode de Newmark en temps dans un cadre de calcul parallèle. Les résultats de simulation de plusieurs problèmes modèles sont discutés d'un point de vue numérique et physique. Les lois constitutives d'endommagement et les formulations d'asymétrie en traction et compression sont comparées par rapport à leur aptitude à modéliser la rupture fragile. Les propriétés spécifiques du modèle d'endommagement à gradient en dynamique sont analysées pour différentes phases de l'évolution de fissures : nucléation, initiation, propagation, arrêt, branchement et bifurcation. Des comparaisons avec les résultats expérimentaux sont aussi réalisées afin de valider le modèle et proposer des axes d'amélioration. / In civil engineering, mechanical integrity of the reinforced concrete structures under severe transient dynamic loading conditions is of paramount importance for safety and calls for an accurate assessment of structural behaviors in presence of dynamic crack propagation. In this work, we focus on the constitutive modeling of concrete regarded as an elastic-damage brittle material. The strain localization evolution is governed by a gradient-damage approach where a scalar field achieves a smeared description of dynamic fracture phenomena. The contribution of the present work is both theoretical and numerical. We propose a variationally consistent formulation of dynamic gradient damage models. A formal definition of several energy release rate concepts in the gradient damage model is given and we show that the dynamic crack tip equation of motion is governed by a generalized Griffith criterion. We then give an efficient numerical implementation of the model based on a standard finite-element spatial discretization and the Newmark time-stepping methods in a parallel computing framework. Simulation results of several problems are discussed both from a computational and physical point of view. Different damage constitutive laws and tension-compression asymmetry formulations are compared with respect to their aptitude to approximate brittle fracture. Specific properties of the dynamic gradient damage model are investigated for different phases of the crack evolution: nucleation, initiation, propagation, arrest, kinking and branching. Comparisons with experimental results are also performed in order to validate the model and indicate its further improvement.
133

Phase Field Crystal Modeling of Active Matter

Alaimo, Francesco 10 January 2019 (has links)
Active matter describes systems that convert energy from their environment into directed motion. Therefore, these systems are in intrinsic nonequilibrium, unlike their passive counterparts. From a theoretical point of view, such active systems have been modeled by agent-based models, as well as hydrodynamic approaches, which allowed for the investigation of a wide range of observed collective phenomena characterizing active matter. In this thesis we develop a microscopic field-theoretical approach to describe generic properties of active systems. This description combines the phase field crystal model with a polar order parameter and a self-propulsion term. First, we validate this approach by reproducing results obtained with corresponding agent-based models, such as binary collisions, collective migration and vortex formation. We also perform a direct comparison between our model and a microscopic phase field description of active matter. Next, we use this continuum approach to simulate some larger active systems and to analyze the coarsening process in active crystals, as well as the mechanisms leading to mobile clusters. We show the generality of our approach by extending it to binary mixtures of interacting active and passive particles. Also in this case, we first validate the model by reproducing known results, such as enhanced crystallization via active doping and the suppression of collective migration in an active bath in the presence of fixed obstacles. Interestingly, for the regime of mobile passive particles in an active bath a laning state is found, which is characterized by an alignment of the active particles that is globally nematic, but polar within each lane. This state represents a theoretical prediction feasible to be validated experimentally. Finally, we explore the field of topological active matter. We develop an agent-based model to describe self-propelled particles on curved surfaces and study the complex spatiotemporal patterns that emerge. / Aktive Materie beschreibt Systeme, die Energie aus ihrer Umgebung in gerichtete bewegung umwandeln. Im Gegensatz zur passiven Materie befinden sich diese Systeme nie im physikalischen Gleichgewicht und offenbaren dadurch interessante physikalische Phänomene. Vom theoretischen Standpunkt her wurde aktive Materie bereits simuliert, typischerweise durch agenten-basierte Modelle oder hydrodynamische Ansätze, die es ermöglichen eine Vielzahl der auftretenden kollektiven Bewegungsprinzipien zu untersuchen. In dieser Doktorarbeit entwickeln wir einen mikroskopischen Kontinuumsansatz um die generischen Eigenschaften von aktiven Systemen zu untersuchen. Unsere Beschreibung kombiniert das Phasenfeld-Kristall Modell mit einem polaren Ordnungsparameter und einem Antriebsterm. Zuerst validieren wir den Ansatz durch Reproduktion bekannter Ergebnisse agenten-basierter Modelle, wie binäre Kollisionen, kollektive Bewegung und Wirbelformationen. Des Weiteren führen wir einen direkten Vergleich zwischen unserem Modell und einer mikroskopischen Phasenfeldbeschreibung aktiver Materie durch. Danach nutzen wir den kontinuierlichen Ansatz um große aktive Systeme zu simulieren und analysieren den Vergröberungsprozess in aktiven Kristallen und Mechanismen der mobilen Aggregatbildung. Wir illustrieren die Allgemeingültigkeit unseres Simulationsansatzes durch die Erweiterung auf binäre Systeme, in denen sowohl aktive als auch passive Partikel enthalten sind. Auch in diesem Fall validieren wir das Modell durch Vergleiche mit bekannten Resultaten, wie zum Beispiel die verstärkte Kristallisation durch aktives Doping oder die Unterdrückung kollektiver Bewegung durch die Einführung von Hindernissen in einem aktiven Bad. Interessanterweise finden wir bei der Präsenz mobiler passiver Partikel in einem aktiven Bad einen Fahrspur-Zustand, in welchem die aktiven Partikel nematische Fahrspuren bilden und sich nur jeweils innerhalb einer Fahrspur nematisch polar anordnen. Dieser bisher unbekannte Zustand stellt eine theoretische Vorhersage dar, die experimentell geprüft werden kann. Schließlich begeben wir uns auf das Gebiet der topologischen aktiven Materie. Wir entwickeln ein agenten-basiertes Modell um selbst-angetriebene Partikel auf gekrümmten Oberflächen zu beschreiben und untersuchen die dabei auftretenden zeitlich und räumlich komplexen Muster.%, die dabei auftreten.
134

CONTINUUM THEORY AND EXPERIMENTAL CHARACTERIZATION FOR SOLID STATE REACTION-DIFFUSION PROBLEMS WITH APPLICATION TO INTERMETALLIC GROWTH AND VOIDING IN SOLDER MICROBUMPS

Sudarshan Prasanna Prasad (16543641) 14 July 2023 (has links)
<p>A wide variety of phase evolution phenomena observed in solids such as intermetallic growth at the junction between two metals subjected to high temperature, growth of oxide on metal surfaces due to atmospheric exposure and void evolution induced by electromigration in microelectronic devices for example, can be classified as being driven by reaction-diffusion processes. These phase evolution phenomena have a significant impact on material reliability for critical applications, and therefore, there is a requirement for modeling such reaction-diffusion driven phase evolution phenomena. It is difficult to analyze these due to the complexity of modeling the evolving interface between solid phases. Additional complexity is  due to the multi-physics nature of the diffusive and reactive processes. Diffusion in solids is driven by a variety of stimuli such as current, temperature and stress, in addition to the chemical potential. Therefore, there is a need for a model that accounts for the influence of such factors on phase evolution. In this thesis,  a generalized continuum based reaction-diffusion theory for phase and void evolution in solid state is developed. The derivation starts off with generalized interface balance laws for mass, momentum and energy. The thermodynamic entropy inequality for irreversible phase growth is derived for arbitrary anisotropic and inhomogeneous surface stress. These interface relations are combined with governing relations in the material bulk for the temperature, stress, electrical and concentration fields, to develop a general model capable of analyzing and describing phase evolution in solids. This theory is then applied to a variety of intermetallic phase and void evolution phenomena observed in microelectronics.</p> <p><br></p> <p>Electromigration induced voiding in thin metal films is an example of phase evolution that is an important reliability concern in microelectronics. Studies have reported that the electromigration induced void growth rate is inversely related to the adhesion of metal thin films with the base and capping layers. Electromigration experiments are performed on fabricated test devices with Cu thin films with SiNx and TiN capping layers. The observations from electromigration experiments on thin Cu metal films at a range of temperatures indicate that the contribution of interface adhesion strength to electromigration resistance decreases with an increase in temperature. The generalized reaction-diffusion theory developed here is modified to develop an expression to account for the effect of base and passivation layer adhesion and temperature on electromigration resistance of metal thin films. The void growth rates measured in the experiments are analyzed with the expression for void growth rate to estimate the interface adhesion strength for the Cu-TiN and Cu-SiNx interfaces. </p> <p><br></p> <p>Demand for increased bandwidth, power efficiency and performance requirements have resulted in a trend of reduction in size and pitch of Cu pillar-Solder micro-bump interconnects used in heterogeneously integrated packages. As the size of micro-bumps reduce, reliability challenges due to voiding in the solder joint and the growth of Cu-Sn intermetallics are observed. The underlying reaction-diffusion mechanisms responsible for Cu-Sn intermetallic growth and voiding in solder joints are unclear at this stage and require further investigation. The current practice of material characterization in micro-bumps involve destructive cross-sectioning and polishing of the micro-bumps after testing. These processes result in loss of continuity in the samples used for the experiments, and material removal due to abrasive polishing might result in a loss of critical information. Therefore, a novel test device capable of non-destructive characterization of Cu-Sn intermetallic growth and voiding in sub-30 micron size micro-bumps is designed and fabricated in this work. The fabricated test devices are subjected to thermal aging for over 1000 h and the underlying reaction-diffusion mechanisms behind the intermetallic phase and void evolution are investigated. </p> <p><br></p> <p>A reaction-diffusion mechanism is proposed explaining the evolution of  various Cu-Sn intermetallic phases and solder joint void observed from experiments. Using the reaction-diffusion mechanism inferred from the thermal aging experiments and the generalized reaction-diffusion theory for phase evolution developed in this thesis, a sharp interface model is developed for the evolution of Cu-Sn intermetallic phases and solder joint void. The diffuse interface phase field equivalent equations for the sharp interface model governing equations are developed using matched formal asymptotic analysis. The evolution of Cu-Sn intermetallic phase and voids in the solder joint are simulated for different temperatures and current density to demonstrate the validity of the phase field and sharp interface models.  </p> <p><br></p>
135

Interfacial Transitions and Microstructure Evolution of Materials

Lucas D Robinson (12156105) 25 April 2023 (has links)
<p>    </p> <p>In this thesis, a thermodynamically consistent phase field formulation was developed to identify the physical origin of interfacial transitions that drive macroscopic phenomena, start- ing at the single-particle length scale and building up to the polycrystalline length scale. At the single-particle length scale, the framework identified two interfacial phases that are stable at the surface of Sn nanoparticles: 1) a disordered interfacial phase, i.e., the experimentally observed premelted surface layer; and 2) an ordered surficial phase displaying a remnant de- gree of order in fully melted particles. Regimes of melting behavior as a function of particle size and temperature are discussed. To bridge the gap between single-particle and densified polycrystals, an analytical model was developed to capture the physical driving forces for densification during electric field-assisted sintering. Here, the model acknowledges the struc- tural contributions of particle-particle interfaces to the strength of mechanical, electrical, and surficial driving forces for densification, and shows good agreement with experimental flash sintering data. Finally, the theory was applied to polycrystalline LiCoO<sub>2</sub> (LCO) and shows that the experimentally observed metal-insulator transition is driven by grain bound- ary lithium segregation, the interfacial misorientation, and the size of the abutting grains. A critical misorientation as a function of the macroscopic lithium content exists above which the grain boundaries undergo a metal-insulating transition, suggesting that the fabrication of textured LCO microstructures will delay the metal-insulator transition. </p>
136

Micro-CT based finite element models for mechanical strength assessment of glass ceramic scaffolds obtained through the robocasting technique / Mikro-CT baserade finita-element modeller för styrke-utvärdering av glas-keramiska stödstrukturer

Thessén, Gustav January 2022 (has links)
In this thesis, micro computed tomography (μ−CT) scans of a bio-glass scaffold produced by the robocasting technique was used to create finite element method (FEM) models with the purpose of determining its mechanical strength. Prior to this, a Matlab script was used to create several simplified geometries of the scaffold in an effort to determine the importance of scaffold design parameters (such as the fiber compenetration between two adjacent printing planes) on the strength of the scaffold. Furthermore, to assess the influence of micro-structural defects such as voids and micro-cracks that are intrinsic to the robocasting manufacturing process, the total number of voids and their respective volume was calculated using the μ-CT scan imagery and fitted to a statistical distribution. The distribution of voids was then used to create several scaffold models in Matlab with either spherical or ellipsoidal voids present. In the final two models, one scaled-down and one scaled-up FEM based on μ-CT scans were investigated.To model the crack initiation, propagation and final failure, the phase-field method was used. The method was implemented by the use of a publicly available Fortran user subroutine and was edited to account for asymmetric tension/compression energy degradation. The resulting strength of the produced models have been presented as non-dimensional values. The finite element analysis (FEA) of the Matlab produced scaffolds showed that the fiber shifting between two adjacent layers, porosity, and voids of ellipsoidal shape that were perpendicular to the loading direction had the highest effect on the strength of the scaffold. The resulting normalized strength values obtained from the μ-CT models was partially validated through a comparison with the literature available.The different failure modes and overall architectural arrangement of cracks also showed promising results. / I den här uppsatsen så användes mikrotomografi (μ-CT) skanning av en bio-glas stödstruktur tillverkad av robocasting tekniken för att skapa finita element modeller med syftet att bestämma dess mekaniska styrka. Innan detta så användes ett Matlab-skript för att skapa flera förenklade geometrier av stödstrukturen i ett försök att fastställa betydelsen av viktiga designparametrar (som t.ex fiberpenetrering mellan två intilliggande plan) på stödstrukturens styrka. Vidare, för att bedöma påverkan av mikrostrukturella defekter som tomrum och mikrosprickor som är naturligt förekommande i robocasting-tillverkningsprocessen så uppmättes det totala antal hålrum och deras respektive volym med hjälp av μ-CT-skannade bilder. Denna data blev anpassad till en statistisk fördelning. Fördelningen av tomrum och mikcrosprickor användes sedan för att skapa flera modeller av stödstrukturerna i Matlab med antingen sfäriska eller ellipsoida hålrum närvarande. I de sista två modellerna undersöktes en en nedskalad och en uppskalad finita elementmodell baserad på μ-CT-skanning.För att modellera sprickinitiering, sprickpropagering och slutligen brott användes fasfältsmetoden. Fasfältsmetoden implementerades med hjälp av en för allmänheten tillgänglig Fortran användarrutin som redigerades för att ta hänsyn till en asymmetrisk energidegradering i drag-och tryck. Den resulterande styrkan hos alla modeller har presenterats som icke-dimensionella värden. Finita elementanalysen av Matlab modellerna visade att fiberskiftningen mellan två intilliggande plan, porositet och hålrum med ellipsoid form som var vinkelräta mot belastningsriktningen hade störst effekt på stödstrukturens styrka. De resulterande normaliserade styrkevärdena erhållna från μ-CTmodeller validerades delvis genom en jämförelse med tillgänglig litteratur. Dom olika felmoderna och övergripande strukturella fördelningen av sprickor visade också lovande resultat.
137

Near-surface Microstructure of Cast Aluminum and Magnesium Alloys

Amoorezaei, Morteza 04 1900 (has links)
<p>Crystal growth has been recognized as a paradigm for non-equilibrium pattern formation for decades. Scientific interest in this field has focused on the growth rates and curvature of branches in snow flake-like structures patterned after a solid's crystallographic orientations. Similar patterns have been extensively identified in solidification of metals and organic metal analogues and are known as dendrites, which is originated from a Greek word "dendron" meaning tree.</p> <p>Dendritic spacing and morphology established during casting often sets the final microstructure and second phase formation that develops during manufacturing of alloys. This is particularly true in emerging technologies such as twin belt casting of aluminum alloys, where a reduced amount of thermomechanical processing reduced the possibility of modifying microstructure from that determined at the time of solidification. Predicting and controlling these microstructure of cast alloys has thus been a driving force behind various studies on solidification of materials.</p> <p>Mg-based alloys are another class of materials gaining importance due to the high demand for weight reduction in the transportation industry which accordingly reduces the gas consumption. While the solidified microstructure and its effect on the material properties have been the subject of intensive studies, little is known about the fundamental mechanisms that determine dendritic microstructure in Mg alloys and its evolution under directional growth conditions.</p> <p>This thesis investigates the relationship between the microstructure and cooling conditions in unsteady state upward directional solidification of Al-Cu and Mg-Al alloys. The four-fold symmetry of Al-Cu alloys are used to study the dynamical spacing selection between dendrites, as the growth conditions vary dynamically, whereas, the Mg-Al system with a six-fold symmetry is used to study a competition between neighbouring, misoriented grains and the effect of this as the resulting microstructure. Mg-Al also presents a situation wherein the cooling conditions dynamically vary from the preferred crystallographic growth direction. Analysis of phase field simulations is used to shed some light on the morphological development of dendrite arms during solidification under transient conditions. Our numerical results are compared to new casting experiments.</p> <p>Chapter three studies spacing selection in directional solidification of Al-Cu alloys under transient growth conditions. New experimental results are presented which reveal that the mean dendritic spacing versus solidification front speed exhibits plateau-like regions separated by regions of rapid change, consistent with previous experiments of Losert and co-workers. In fact, The primary spacing of a dendritic array grown under transient growth conditions displays a distribution of wavelengths. As the rate of change in solidification front velocity is decreased, the evolution of the spacing follows the prediction of the geometrical models within a band of spacing fluctuations. The width of the band is shown to highly depend on the rate of the solidification front velocity acceleration, such that the higher the rate, the wider the band of available spacings. Quantitative phase field simulations of directional solidification with dynamical growth conditions approximating those in the experiments confirm this behavior. The mechanism of this type of change in mean dendrite arm spacing is consistent with the notion that a driven periodically modulated interface must overcome an energy barrier before becoming unstable, in accord with a previous analytical stability analysis of Langer and co-workers.</p> <p>In chapter four, it is demonstrated both computationally and experimentally that a material's surface tension anisotropy can compete with anisotropies present in processing conditions during solidification to produce a continuous transition from dendritic microstructure morphology to so-called seaweed and fractal-like solidification microstructures. The phase space of such morphologies is characterized and the selection principles of the various morphologies explored are explained. These results have direct relevance to the microstructure and second phase formation in commercial lightweight metal casting.</p> / Doctor of Philosophy (PhD)
138

PHASE FIELD CRYSTAL STUDIES OF STRAIN-MEDIATED EFFECTS IN THE THERMODYNAMICS AND KINETICS OF INTERFACES

Stolle, Jonathan F. E. 04 1900 (has links)
<p>In this dissertation, the Phase Field Crystal (PFC) Method is used to study a number of problems in which interfaces and elastic effects play important roles in alloys. In particular, the three topics covered in this work are grain boundary thermodynamics in alloys, dislocation-mediated formation of clusters in binary and ternary alloys, and solutal effects in explosive crystallization. Physical phenomena associated with grain boundaries, such as Read-Shockley-like behaviour and Gibbs adsorp- tion theorem, were shown to be accurately captured in both PFC- and XPFC-type models. In fact, a connection between the solute segregation behaviour and physical properties of the system—such as energy of mixing, mismatch, and undercooling—were shown. Also, grain boundary premelting was investigated. It was shown how solute can change the disjoining potential of a grain boundary and a mechanism for hysteresis in grain boundary premelting was discussed. Regarding the phenomenon of cluster formation, a general coexistence approach and a nucleation-like approach were used to describe the mechanism consistently with observations; the process is facilitated by lowering the energy increase associated with it. The final phenomenon studied was explosive crystallization. It was shown that the temperature oscillations due to unsteady motion of an interface could be captured with PFC-type models and that this behaviour leaves patterns, such as solute traces, in the material. The versatility of this PFC formalism was demonstrated by capturing the underlying physics and elucidating the role of misfit strain in altering interface oscillations during explosive crystallization. Finally, it was demonstrated in all projects how PFC model parameters relate to coarse-grained material properties, thereby connecting these phenomena on larger scales to atomistic-scale properties.</p> / Doctor of Philosophy (PhD)
139

Phase field modeling of flaw-induced hydride precipitation kinetics in metals

Nigro, Claudio F. January 2017 (has links)
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>
140

Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview

Salvalaglio, Marco, Elder, Ken R 22 May 2024 (has links)
Comprehensive investigations of crystalline systems often require methods bridging atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are of particular interest as they allow the examination of large systems and time scales while retaining some microscopic details. The so-called phase-field crystal (PFC) model conveniently describes crystals at diffusive time scales through a continuous periodic field which varies on atomic scales and is related to the atomic number density. To go beyond the restrictive atomic length scales of the PFC model, a complex amplitude formulation was first developed by Goldenfeld et al (2005 Phys. Rev. E 72 020601). While focusing on length scales larger than the lattice parameter, this approach can describe crystalline defects, interfaces, and lattice deformations. It has been used to examine many phenomena including liquid/solid fronts, grain boundary energies, and strained films. This topical review focuses on this amplitude expansion of the PFC model and its developments. An overview of the derivation, connection to the continuum limit, representative applications, and extensions is presented. A few practical aspects, such as suitable numerical methods and examples, are illustrated as well. Finally, the capabilities and bounds of the model, current challenges, and future perspectives are addressed.

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