Phase-field modeling of multi-domain evolution in ferromagnetic shape memory alloys and of polycrystalline thin film growth

The phase-field method is a powerful tool in computer-aided materials science as it allows for the analysis of the time-spatial evolution of microstructures on the mesoscale. A multi-phase-field model is adopted to run numerical simulations in two different areas of scientific interest: Polycrystalline thin films growth and the ferromagnetic shape memory effect. FFT-techniques, norm conservative integration and RVE-methods are necessary to make the coupled problems numerically feasible

Finite element simulation of additive manufacturing with enhanced accuracy

Tesi en modalitat de compendi de publicacionsThis thesis develops numerical methods to improve the accuracy and computational efficiency of the part-scale simulation of Additive Manufacturing (AM) (or 3D printing) metal processes. AM is characterized by multiple scales in space and time, as well as multiple complex physics that occur in three-dimensional growing-in-time geometries, making its simulation a remarkable computational challenge. To this end, the computational framework is built by addressing four key topics: (1) a Finite Element technology with enhanced stress/strain accuracy including the incompressible limit; (2) an Adaptive Mesh Refinement (AMR) strategy accounting for geometric and solution accuracies; (3) a coarsening correction strategy to avoid loss of information in the coarsening AMR procedure, and (4) a GCodebased simulation tool that uses the exact geometric and process parameters data provided to the actual AM machinery. In this context, the mixed displacement/deviatoric-strain/pressure u/e/p FE formulation in (1) is adopted to solve incompressible problems resulting from the isochoric plastic flow in the Von Mises criterion typical of metals. The enhanced stress/strain accuracy of the u/e/p over the standard and u/p FE formulations is verified in a set of numerical benchmarks in iso-thermal and non-isothermal conditions. A multi-criteria AMR strategy in (2) is used to improve computational efficiency while keeping the number of FEs controlled and without the strictness of imposing the commonly adopted 2:1 balance scheme. Avoiding this enables to use high jumps on the refinement level between adjacent FEs; this improves the mesh resolution on the region of interest and keeps the mesh coarse elsewhere. Moving the FE solution from a fine mesh to a coarse mesh introduces loss of information. To prevent this, a coarsening correction strategy presented in (3) restores the fine solution in the coarse mesh, providing computational cost reduction and keeping the accuracy of the fine mesh solution accuracy. Lastly, design flexibility is one of the main advantages of AM over traditional manufacturing processes. This flexibility is observed in the design of complex components and the possibility to change the process parameters, i.e. power input, speed, waiting pauses, among others, throughout the process. In (4) a GCode-based simulation tool that replicates the exact path travelled and process parameters delivered to the AM machiney is developed. Furthermore, the GCode-based tool together with the AMR strategy allows to automatically generate an embedded fitted cartesian FE mesh for the evolving domain and removes the challenging task of mesh manipulation by the end-user. The FE framework is built on a high-performance computing environment. This framework enables to accelerate the process-to-performance understanding and to minimize the number of trial-and-error experiments, two key aspects to exploit the technology in the industrial environment.Esta tesis tiene como objetivo desarrollar métodos numéricos para mejorar la precisión y eficiencia computacionales en simulaciones de piezas fabricadas mediante Manufactura Aditiva (MA), también conocida como Impresión 3D. La manufactura aditiva es un problema complejo que involucra múltiples fenómenos físicos, que se desarolla en múltiples escalas, y cuya geometría evoluciona en el tiempo. Para tal fin, se plantean cuatro objetivos: (1) Desarrollo de una tecnología de elementos finitos para capturar con mayor precisión tanto tensiones como deformaciones en casos en el que el material tiene comportamiento isocórico; (2) Una estrategia de adaptividad de malla (AMR), que busca modificar la malla teniendo en cuenta la geometría y los errores en la solución numérica; (3) Una estrategia para minimizar la aproximación numérica durante el engrosamiento (coarsening) de la malla, crucial en la reducción de tiempos de cómputo en casos de piezas de grandes dimensiones; y (4) Un marco de simulación basado en la lectura de ficheros GCode, ampliamente usado por maquinaria de impresión en procesos de manufactura aditiva, un formato que no sólo proporciona los datos asociados a la geometría, sino también los parámetros de proceso. Con respecto a (1), esta tesis propone el uso de una formulación mixta en desplazamientos /deformación-desviadora / presión (u/e/p), para simular la deposición de materiales con deformación inelástica isocórica, como ocurre en los metales. En cuanto a la medición de la precisión en el cálculo de las tensiones y las deformaciones, en esta tesis se realiza un amplio número de experimentos tanto en condiciones isotérmicas como no isotérmicas para establecer una comparativa entre las dos formulaciones mixtas, u/e/p y u/p. Con respecto a (2), para mejorar la eficiencia computacional manteniendo acotado el número total de elementos finitos, se desarrolla una novedosa estrategia multicriterio de refinamiento adaptativo. Esta estrategia no se restringe a mallas con balance 2:1, permitiendo así tener saltos de nivel mayores entre elementos adyacentes. Por otra parte, para evitar la pérdida de información al proyectar la solución a mallas más gruesas, se plantee una corrección en (3), que tiene como objetivo recuperar la solución de la malla fina, garantizando así que la malla gruesa conserve la precisión obtenida en la malla fina. El proceso de manufactura aditiva se distingue por su gran flexibilidad comparándolo con otros métodos tradicionales de manufactura. Esta flexibilidad se observa en la posibilidad de construir piezas de gran complejidad geométrica, optimizando propiedades mecánicas durante el proceso de deposición. Por ese motivo, (4) se propone la lectura de ficheros en formato GCode que replica la ruta exacta del recorrido del láser que realiza la deposición del material. Los ingredientes lectura de comandos escritos en lenguaje Gcode, multicriterio de adaptividad de malla y el uso de mallas estructuradas basadas en octrees, permiten capturar con gran precisión el dominio discreto eliminando así la engorrosa tarea de generar un dominio discreto ad-hoc para la pieza a modelar. Los desarrollos de esta tesis se realizan en un entorno de computación de altas prestaciones (HPC) que permite acelerar el estudio de la ejecución del proceso de impresión y por ende reducir el número de experimentos destructivos, dos aspectos clave que permiten explorar y desarrollar nuevas técnicas en manufactura aditiva de piezas industriales.Postprint (published version

Parallel simulation of coupled flow and geomechanics in porous media

textIn this research we consider developing a reservoir simulator capable of simulating complex coupled poromechanical processes on massively parallel computers. A variety of problems arising from petroleum and environmental engineering inherently necessitate the understanding of interactions between fluid flow and solid mechanics. Examples in petroleum engineering include reservoir compaction, wellbore collapse, sand production, and hydraulic fracturing. In environmental engineering, surface subsidence, carbon sequestration, and waste disposal are also coupled poromechanical processes. These economically and environmentally important problems motivate the active pursuit of robust, efficient, and accurate simulation tools for coupled poromechanical problems. Three coupling approaches are currently employed in the reservoir simulation community to solve the poromechanics system, namely, the fully implicit coupling (FIM), the explicit coupling, and the iterative coupling. The choice of the coupling scheme significantly affects the efficiency of the simulator and the accuracy of the solution. We adopt the fixed-stress iterative coupling scheme to solve the coupled system due to its advantages over the other two. Unlike the explicit coupling, the fixed-stress split has been theoretically proven to converge to the FIM for linear poroelasticity model. In addition, it is more efficient and easier to implement than the FIM. Our computational results indicate that this approach is also valid for multiphase flow. We discretize the quasi-static linear elasticity model for geomechanics in space using the continuous Galerkin (CG) finite element method (FEM) on general hexahedral grids. Fluid flow models are discretized by locally mass conservative schemes, specifically, the mixed finite element method (MFE) for the equation of state compositional flow on Cartesian grids and the multipoint flux mixed finite element method (MFMFE) for the single phase and two-phase flows on general hexahedral grids. While both the MFE and the MFMFE generate cell-centered stencils for pressure, the MFMFE has advantages in handling full tensor permeabilities and general geometry and boundary conditions. The MFMFE also obtains accurate fluxes at cell interfaces. These characteristics enable the simulation of more practical problems. For many reservoir simulation applications, for instance, the carbon sequestration simulation, we need to account for thermal effects on the compositional flow phase behavior and the solid structure stress evolution. We explicitly couple the poromechanics equations to a simplified energy conservation equation. A time-split scheme is used to solve heat convection and conduction successively. For the convection equation, a higher order Godunov method is employed to capture the sharp temperature front; for the conduction equation, the MFE is utilized. Simulations of coupled poromechanical or thermoporomechanical processes in field scales with high resolution usually require parallel computing capabilities. The flow models, the geomechanics model, and the thermodynamics model are modularized in the Integrated Parallel Accurate Reservoir Simulator (IPARS) which has been developed at the Center for Subsurface Modeling at the University of Texas at Austin. The IPARS framework handles structured (logically rectangular) grids and was originally designed for element-based data communication, such as the pressure data in the flow models. To parallelize the node-based geomechanics model, we enhance the capabilities of the IPARS framework for node-based data communication. Because the geomechanics linear system is more costly to solve than those of flow and thermodynamics models, the performance of linear solvers for the geomechanics model largely dictates the speed and scalability of the coupled simulator. We use the generalized minimal residual (GMRES) solver with the BoomerAMG preconditioner from the hypre library and the geometric multigrid (GMG) solver from the UG4 software toolbox to solve the geomechanics linear system. Additionally, the multilevel k-way mesh partitioning algorithm from METIS is used to generate high quality mesh partitioning to improve solver performance. Numerical examples of coupled poromechanics and thermoporomechanics simulations are presented to show the capabilities of the coupled simulator in solving practical problems accurately and efficiently. These examples include a real carbon sequestration field case with stress-dependent permeability, a synthetic thermoporoelastic reservoir simulation, poroelasticity simulations on highly distorted hexahedral grids, and parallel scalability tests on a massively parallel computer.Engineering Mechanic

An ultrasonic investigation of elastic anisotropy in solids

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High-pressure elastic properties of major materials of Earth's mantle from first principles

The elasticity of materials is important for our understanding of processes ranging from brittle failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of the Earth's mantle, including the radial (one-dimensional) profile, lateral heterogeneity, and anisotropy are determined largely by the elasticity of the materials that make up this region. Despite its importance to geophysics, our knowledge of the elasticity of potentially relevant mineral phases at conditions typical of the Earth's mantle is still limited: Measuring the elastic constants at elevated pressure-temperature conditions in the laboratory remains a major challenge. Over the past several years, another approach has been developed based on first-principles quantum mechanical theory. First-principles calculations provide the ideal complement to the laboratory approach because they require no input from experiment; that is, there are no free parameters in the theory. Such calculations have true predictive power and can supply critical information including that which is difficult to measure experimentally. A review of high-pressure theoretical studies of major mantle phases shows a wide diversity of elastic behavior among important tetrahedrally and octahedrally coordinated Mg and Ca silicates and Mg, Ca, Al, and Si oxides. This is particularly apparent in the acoustic anisotropy, which is essential for understanding the relationship between seismically observed anisotropy and mantle flow. The acoustic anisotropy of the phases studied varies from zero to more than 50% and is found to depend on pressure strongly, and in some cases nonmonotonically. For example, the anisotropy in MgO decreases with pressure up to 15 GPa before increasing upon further compression, reaching 50% at a pressure of 130 GPa. Compression also has a strong effect on the elasticity through pressure-induced phase transitions in several systems. For example, the transition from stishovite to CaCl2 structure in silica is accompanied by a discontinuous change in the shear (S) wave velocity that is so large (60%) that it may be observable seismologically. Unifying patterns emerge as well: Eulerian finite strain theory is found to provide a good description of the pressure dependence of the elastic constants for most phases. This is in contrast to an evaluation of Birch's law, which shows that this systematic accounts only roughly for the effect of pressure, composition, and structure on the longitudinal (P) wave velocity. The growing body of theoretical work now allows a detailed comparison with seismological observations. The athermal elastic wave velocities of most important mantle phases are found to be higher than the seismic wave velocities of the mantle by amounts that are consistent with the anticipated effects of temperature and iron content on the P and S wave velocities of the phases studied. An examination of future directions focuses on strategies for extending first-principles studies to more challenging but geophysically relevant situations such as solid solutions, high-temperature conditions, and mineral composites

Coupled structural, thermal, phase-change and electromagnetic analysis for superconductors, volume 1

This research program has dealt with the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromagnetic subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase-change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements; (2) finite element modeling of the electromagnetic problem; (3) coupling of thermal and mechanical effects; and (4) computer implementation and solution of the superconductivity transition problem. The research was carried out over the period September 1988 through March 1993. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles; (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements; and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects; and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The grant has fully supported the thesis work of one doctoral student (James Schuler, who started on January 1989 and completed on January 1993), and partly supported another thesis (Carmelo Militello, who started graduate work on January 1988 completing on August 1991). Twenty-three publications have acknowledged full or part support from this grant, with 16 having appeared in archival journals and 3 in edited books or proceedings

Physics of Neutron Star Crusts

The physics of neutron star crusts is vast, involving many different research fields, from nuclear and condensed matter physics to general relativity. This review summarizes the progress, which has been achieved over the last few years, in modeling neutron star crusts, both at the microscopic and macroscopic levels. The confrontation of these theoretical models with observations is also briefly discussed.Comment: 182 pages, published version available at <http://www.livingreviews.org/lrr-2008-10

Thermodynamic Characterization of Polymeric Materials Subjected to Non-isothermal Flows: Experiment, Theory and Simulation

Frictional or viscous heating phenomena are found in virtually every industrial operation dealing with processing of polymeric materials. This work is aimed at addressing some of the existing shortcomings in modeling non-isothermal polymer flowing processes. Specifically, existing theories suggest that when a polymer melt is subjected to deformation, its internal energy changes very little compared to its conformational entropy. This statement forms the definition of the Theory of Purely Entropic Elasticity (PEE) applied to polymer melts. Under the auspices of this theory, the temperature evolution equation for modeling the polymer melt under an applied deformation is greatly simplified. In this study, using a combination of experimental measurements, continuum-based computer modeling and molecular simulation techniques, the validity of this theory is tested for a wide range of processing conditions. First, we present experimental evidence that this theory is only valid for low deformation regimes. Furthermore, using molecular theory, a direct correlation is found between the relaxation characteristics of the polymer and the flow regime where this theory stops being valid. We present a new and improved form of the temperature equation containing an extra term previously neglected under the PEE assumption, followed by a recipe for evaluating the extra term. The corrected temperature equation is found to give more accurate predictions for the temperature profiles in the high flow rate regimes, in excellent agreement with our experimental measurements. Next, in order to gain a molecular-level understanding of our experimental findings, a series of polydisperse linear alkane systems with average chain lengths between 24 and 78 carbon atoms are modeled with an applied “orienting field” using a highly efficient non- equilibrium Monte Carlo scheme. Our simulation results appear to substantiate our experimental findings. The internal energy change of the oriented conformations is found to be similar in magnitude with the free energy change, indicating that it is not reasonable to be neglected from a macroscopic energy balance. Furthermore, the inter- molecular interactions are found to play a crucial role in the energy balance of the system, which explains why PEE is not obeyed when high degrees of orientation are achieved. In the end, a structural study is performed on highly oriented configurations of n-eicosane generated through steady-state non-equilibrium molecular dynamics (NEMD). We compare the simulated oriented structures to x-ray diffraction data for crystalline n-eicosane, and conclude that a crystalline precursor is formed during the simulations