Das Thema dieser Dissertation ist die Herleitung und numerische Analyse von finiten Elementen für ein Problem in der Elastoplastizität mit Kontaktbedingungen. Die hergeleiteten finite Elemente Verfahren basieren auf einer Formulierung als Sattelpunktproblem und der Nutzung von Polynomen höherer Ordnung. Die Analyse der vorgestellten Verfahren beginnt mit dem Zeigen der Wohldefiniertheit und der Konvergenz. Im nächsten Schritt werden a priori Abschätzungen der Konvergenzraten gezeigt. Weiterhin führt die Einführung von Lagrange Multiplikatoren zu einem einheitlichen Ansatz zur a posteriori Abschätzung des Diskretisierungfehlers unter der Verwendung von Elementen höherer Ordnung. Zusätzlich ermöglicht es der Zugang über Lagrange Multiplikatoren die Äquivalenz der Diskretisierungsfehler in den Spannungen und in den Energien für finite Elemente niederer Ordnung zu zeigen, was insbesondere neu für Viereckselemente ist. Diese Äquivalenz wiederum erlaubt nun den Beweis der Konvergenz von adaptiven finiten Elementen niederer Ordnung. Für Dreieckselemente wird sogar die optimale Konvergenz bewiesen. Die theoretischen Erkenntnisse werden durch numerische Experimente bestätigt. / The topic of this thesis is the derivation and analysis of some finite element schemes for a contact problem in elastoplasticity. These schemes are based on the formulation of the models as saddle point problems and use finite element spaces of arbitrary polynomial degrees. In this thesis, these new approaches with higher-order finite elements are shown to be well defined and convergent. Moreover, some a~priori estimates on the rates of convergences are proven. The use of Lagrange multipliers in the saddle point formulation yields a coherent approach to reliable a~posteriori error estimates for the proposed higher-order schemes. Additionally, the Lagrange multipliers are used to show the equivalence of the errors of the stresses and the energies, for low order finite elements using triangular or quadrilateral cells. For the first time, this allows for a proof of convergence for quadrilateral-based adaptive finite elements. Furthermore, the approach based on triangular cells is shown to be of optimal convergence. The theoretical findings are confirmed by numerical experiments.

Improvements in performance, reliability and durability as well as reductions in production costs, remain critical prerequisites for the commercialization of proton exchange membrane fuel cells. In this thesis, a computational framework for fuel cell analysis and optimization is presented as an innovative alternative to the time consuming trial-and-error process currently used for fuel cell design. The framework is based on a two-dimensional through-the-channel isothermal, isobaric and single phase membrane electrode assembly (MEA) model. The model input parameters are the manufacturing parameters used to build the MEA: platinum loading, platinum to carbon ratio, electrolyte content and gas diffusion layer porosity. The governing equations of the fuel cell model are solved using Netwon's algorithm and an adaptive finite element method in order to achieve quadratic convergence and a mesh independent solution respectively. The analysis module is used to solve two optimization problems: i) maximize performance; and, ii) maximize performance while minimizing the production cost of the MEA. To solve these problems a gradient-based optimization algorithm is used in conjunction with analytical sensitivities. The presented computational framework is the first attempt in the literature to combine highly efficient analysis and optimization methods to perform optimization in order to tackle large-scale problems. The framework presented is capable of solving a complete MEA optimization problem with state-of-the-art electrode models in approximately 30 minutes. The optimization results show that it is possible to achieve Pt-specific power density for the optimized MEAs of 0.422 $g_{Pt}/kW$. This value is extremely close to the target of 0.4 $g_{Pt}/kW$ for large-scale implementation and demonstrate the potential of using numerical optimization for fuel cell design.

Improvements in performance, reliability and durability as well as reductions in production costs, remain critical prerequisites for the commercialization of proton exchange membrane fuel cells. In this thesis, a computational framework for fuel cell analysis and optimization is presented as an innovative alternative to the time consuming trial-and-error process currently used for fuel cell design. The framework is based on a two-dimensional through-the-channel isothermal, isobaric and single phase membrane electrode assembly (MEA) model. The model input parameters are the manufacturing parameters used to build the MEA: platinum loading, platinum to carbon ratio, electrolyte content and gas diffusion layer porosity. The governing equations of the fuel cell model are solved using Netwon's algorithm and an adaptive finite element method in order to achieve quadratic convergence and a mesh independent solution respectively. The analysis module is used to solve two optimization problems: i) maximize performance; and, ii) maximize performance while minimizing the production cost of the MEA. To solve these problems a gradient-based optimization algorithm is used in conjunction with analytical sensitivities. The presented computational framework is the first attempt in the literature to combine highly efficient analysis and optimization methods to perform optimization in order to tackle large-scale problems. The framework presented is capable of solving a complete MEA optimization problem with state-of-the-art electrode models in approximately 30 minutes. The optimization results show that it is possible to achieve Pt-specific power density for the optimized MEAs of 0.422 $g_{Pt}/kW$. This value is extremely close to the target of 0.4 $g_{Pt}/kW$ for large-scale implementation and demonstrate the potential of using numerical optimization for fuel cell design.

We derive the amplitude expansion for a phase-field-crystal (APFC) model that captures the basic physics of magneto-structural interactions. The symmetry breaking due to magnetization is demonstrated, and the characterization of the magnetic anisotropy for a bcc crystal is provided. This model enables a convenient coarse-grained description of crystalline structures, in particular when considering the features of the APFC model combined with numerical methods featuring inhomogeneous spatial resolution. This is shown by addressing the shrinkage of a spherical grainwithin amatrix, chosen as a prototypical system to demonstrate the influence of different magnetizations. These simulations serve as a proof of concept for the modeling of manipulation of dislocation networks and microstructures in ferromagnetic materials within the APFC model.