Part 1: Theoretic background information - Review of Hooke’s law for linear elastic materials - The strain energy density of linear elastic materials - Hyperelastic material - Material laws for hyperelastic materials - About selecting the material model and performing tests - Implementation of hyperelastic material laws in Mechanica - Defining hyperelastic material parameters in Mechanica - Test set-ups and specimen shapes of the supported material tests - The uniaxial compression test - Stress and strain definitions in the Mechanica LDA analysis Part 2: Application examples - A test specimen subjected to uniaxial loading - A volumetric compression test - A planar test - Influence of the material law Appendix - PTC Simulation Services Introduction - Dictionary Technical English-German / Teil 1: Theoretische Hintergrundinformation - Das Hookesche Gesetz für linear-elastische Werkstoffe - Die Dehnungsenergiedichte für linear-elastische Materialien - Hyperelastisches Material - Materialgesetze für Hyperelastizität - Auswählen des Materialgesetzes und Testdurchführung - Implementierung der hyperelastischen Materialgesetze in Mechanica - Definieren der hyperelastischen Materialparameter in Mechanica - Testaufbauten und Prüfkörper der unterstützten Materialtests - Der einachsige Druckversuch - Spannungs- und Dehnungsdefinition in der Mechanica-Analyse mit großen Verformungen Teil 2: Anwendungsbeispiele - Ein einachsig beanspruchter Prüfkörper - Ein volumetrischer Drucktest - Ein planarer Test - Einfluss des Materialgesetzes Anhang: - Kurzvorstellung der PTC Simulationsdienstleistungen - Wörterbuch technisches Englisch-Deutsch

The desire for energy and resource savings brings magnesium alloys as lightweight materials with high specific strength more and more into the focus. Most structural components are subjected to cyclic loading. In the course of computer aided product development, a numerical prediction of the fatigue life under these conditions must be provided. For this reason, the mechanical properties of the considered material must be examined in detail. Wrought magnesium semifinished products, e.g. magnesium sheet metals, typically reveal strong basal textures and thus, the mechanical behavior considerably differs from that of the well-established magnesium die castings. Magnesium sheet metals reveal a distinct difference in the tensile and compressive yield stress, leading to non-symmetric sigmoidal hysteresis loops within the elasto-plastic load range. These unusual hysteresis shapes are caused by cyclic twinning and detwinning. Furthermore, wrought magnesium alloys reveal pseudoelastic behavior, leading to nonlinear unloading curves. Another interesting effect is the formation of local twin bands during compressive loading. Nevertheless, only little information can be found on the numerical fatigue analysis of wrought magnesium alloys up to now. The aim of this thesis is the investigation of the mechanical properties of wrought magnesium alloys and the development of an appropriate fatigue model. For this purpose, twin roll cast AM50 as well as AZ31B sheet metals and extruded ME21 sheet metals were used. Mechanical tests were carried out to present a comprehensive overview of the quasi-static and cyclic material behavior. The microstructure was captured on sheet metals before and after loading to evaluate the correlation between the microstructure, the texture, and the mechanical properties. Stress- and strain-controlled loading ratios and strain-controlled experiments with variable amplitudes were performed. Tests were carried out along and transverse to the manufacturing direction to consider the influence of the anisotropy. Special focus was given to sigmoidal hysteresis loops and their influence on the fatigue life. A detailed numerical description of hysteresis loops is necessary for numerical fatigue analyses. For this, a one-dimensional phenomenological model was developed for elasto-plastic strain-controlled constant and variable amplitude loading. This model consists of a three-component equation, which considers elastic, plastic, and pseudoelastic strain components. Considering different magnesium alloys, good correlation is reached between numerically and experimentally determined hysteresis loops by means of different constant and variable amplitude load-time functions. For a numerical fatigue life analysis, an energy based fatigue parameter has been developed. It is denoted by “combined strain energy density per cycle” and consists of a summation of the plastic strain energy density per cycle and the 25 % weighted tensile elastic strain energy density per cycle. The weighting represents the material specific mean stress sensitivity. Applying the energy based fatigue parameter on modeled hysteresis loops, the fatigue life is predicted adequately for constant and variable amplitude loading including mean strain and mean stress effects. The combined strain energy density per cycle achieves significantly better results in comparison to conventional fatigue models such as the Smith-Watson-Topper model. The developed phenomenological model in combination with the combined strain energy density per cycle is able to carry out numerical fatigue life analyses on magnesium sheet metals.

In the first part of the thesis, the molecular structure and electronic properties of phospholipids at the single molecule level and also for a monolayer structure are investigated via ab initio calculations under different degrees of hydration. The focus of the study is on phosphatidylcholines, in particular dipalmitoylphosphatidylcholine (DPPC), which are the most abundant phospholipids in biological membranes. Upon hydration, the phospholipid shape into a sickle-like structure. The hydration dramatically alters the surface potential, dipole and quadrupole moments of the lipids, and probably guides the interactions of the lipids with other molecules and the communication between cells. The vibrational spectrum of DPPC and DPPC-water complexes are completely assigned and it is shown that water hydrating the lipid head groups enables efficient energy transfer across membrane leaflets on sub-picosecond time scales. Moreover, the vibrational modes and lifetimes of pure and hydrated DPPC lipids, at human body temperature, are estimated by performing ab initio molecular dynamics simulations. The vibrational modes of the water molecules close to the head group of DPPC are active in the frequency range between 0.5 - 55 THz, with a peak at 2.80 THz in the energy spectrum. The computed lifetimes for the high-frequency modes agree well with recent data measured at room temperature, where high-order phonon scattering is not negligible. The structure and auto-ionization of water at the water-phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo simulations using local density approximation and generalized gradient approximation for the exchange-correlation energy functional. Depending on the lipid head group, strongly enhanced ionization is observed, leading to dissociation of several water molecules into H+ and OH- per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally. In the second part of the thesis, Monte Carlo simulations of the lipid bilayer, on the basis of a coarse grained model, are performed to gain insight into the mechanical properties of planar lipid bilayers. By using a rescaling method, the Poisson's ratio is calculated for different phases. Additional information on the bending rigidity, determined from height fluctuations on the basis of the Helfrich Hamiltonian, allows for calculation of the Young's modulus for each phase. In addition, the free energy barrier for lipid flip-flop process in the fluid and gel phases are estimated. The main rate-limiting step to complete a flip-flop process is related to a free energy barrier that has to be crossed in order to reach the center of the bilayer. The free energy cost for performing a lipid flip-flop in the gel phase is found to be five times greater than in the fluid phase, demonstrating the rarity of such events in the gel phase. Moreover, an energy barrier is estimated for formation of transient water pores that often precedes lipid translocation events and accounts for the rate-limiting step of these pore-associated lipid translocation processes.

Les approches basées sur les modèles de champ moyen reproduisent avec succès certaines propriétés nucléaires comme les masses et les rayons, dans le cadre des théories de la fonctionnelle de la densité pour l'énergie (EDF). Cependant, plusieurs corrélations complexes sont absentes dans les théories de champ moyen et un certain nombre d'observables liées aux propriétés à une particule et collectives des systèmes nucléoniques ne peuvent pas être prédites avec précision. La nécessité de fournir une description précise des données disponibles ainsi que des prévisions fiables dans les régions exotiques de la carte nucléaire motive l'utilisation de modèles plus sophistiqués, qui vont au-delà du champ moyen. Des corrélations et des corrections d'ordre supérieur (au-delà du premier ordre, qui représente l'approximation de champ moyen) sont introduites dans ces modèles. Un aspect crucial dans ces calculs est le choix de l'interaction efficace qui doit être utilisée quand on va au-delà du premier ordre (les interactions efficaces existantes sont généralement ajustées avec des calculs de champ moyen). Dans la première partie de la thèse, nous traitons l'équation d'état de la matière nucléaire, évaluée jusqu'au deuxième ordre avec la force phénoménologique de Skyrme. Nous analysons la divergence ultraviolette qui est liée à la portée nulle de l'interaction et nous introduisons des interactions régularisées de type Skyrme qui peuvent être utilisées au deuxième ordre. Des procédures de régularisation avec un cutoff et des techniques de régularisation dimensionnelle sont analysées et appliquées. Dans le cas de la régularisation dimensionnelle, des connexions sont naturellement établies entre le cadre EDF et des techniques employées dans les théories de champ effectives. Dans la deuxième partie de la thèse, nous vérifions si les interactions régularisées introduites pour la matière nucléaire peuvent être utilisées également pour les noyaux finis. A titre d'illustration, cette analyse est effectuée dans le modèle de couplage particule vibration, qui représente un exemple de modèle qui va au-delà de l'approximation de champ moyen, où une divergence ultraviolette apparaît si des forces de portée nulle sont utilisées. Ces premières applications suggèrent plusieurs directions à explorer pour fournir à plus long terme des interactions régularisées qui sont bien adaptés pour les calculs au-delà du champ moyen pour les noyaux finis. Les conclusions et des perspectives sont illustrées à la fin du manuscrit. / Mean-field approaches successfully reproduce nuclear bulk properties like masses and radii within the Energy Density Functional (EDF) framework. However, complex correlations are missing in mean-field theories and several observables related to single-particle and collective nuclear properties cannot be predicted accurately. The necessity to provide a precise description of the available data as well as reliable predictions in the exotic regions of the nuclear chart motivates the use of more sophisticated beyond-mean-field models. Correlations and higher-order corrections (beyond the leading mean-field order) are introduced. A crucial aspect in these calculations is the choice of the effective interaction to be used when one goes beyond the leading order (available effective interactions are commonly adjusted at the mean-field level). In the first part, we deal with the equation of state of nuclear matter evaluated up to the second order with the phenomenological Skyrme force. We analyze the ultraviolet divergence that is related to the zero range of the interaction and we introduce Skyrme-type regularized interactions that can be used at second order for matter. Cutoff regularization and dimensional regularization techniques are explored and applied. In the latter case, connections are naturally established between the EDF framework and some techniques employed in Effective Field Theories. In the second part, we check whether the regularized interactions introduced for nuclear matter can be employed also for finite nuclei. As an illustration, this analysis is performed within the particle-vibration model that represents an example of beyond mean-field models where an ultraviolet divergence appears if zero-range forces are used. These first applications suggest several directions to be explored to finally provide regularized interactions that are specially tailored for beyond-mean-field calculations for finite nuclei. Conclusions and perspectives are finally illustrated.

<div>In this thesis, the role of location-specific microstructural features in the fatigue performance of the safety-critical aerospace components made of Nickel (Ni)-base superalloys and linear friction welded (LFW) Titanium (Ti) alloys has been studied using crystal plasticity finite element (CPFE) simulations, energy dispersive X-ray diffraction (EDD), backscatter electron (BSE) images and digital image correlation (DIC).</div><div><br></div><div>In order to develop a microstructure-sensitive fatigue life prediction framework, first, it is essential to build trust in the quantitative prediction from CPFE analysis by quantifying uncertainties in the mechanical response from CPFE simulations. Second, it is necessary to construct a unified fatigue life prediction metric, applicable to multiple material systems; and a calibration strategy of the unified fatigue life model parameter accounting for uncertainties originating from CPFE simulations and inherent in the experimental calibration dataset. To achieve the first task, a genetic algorithm framework is used to obtain the statistical distributions of the crystal plasticity (CP) parameters. Subsequently, these distributions are used in a first-order, second-moment method to compute the mean and the standard deviation for the stress along the loading direction (σ_load), plastic strain accumulation (PSA), and stored plastic strain energy density (SPSED). The results suggest that an ~10% variability in σ_load and 20%-25% variability in the PSA and SPSED values may exist due to the uncertainty in the CP parameter estimation. Further, the contribution of a specific CP parameter to the overall uncertainty is path-dependent and varies based on the load step under consideration. To accomplish the second goal, in this thesis, it is postulated that a critical value of the SPSED is associated with fatigue failure in metals and independent of the applied load. Unlike the classical approach of estimating the (homogenized) SPSED as the cumulative area enclosed within the macroscopic stress-strain hysteresis loops, CPFE simulations are used to compute the (local) SPSED at each material point within polycrystalline aggregates of 718Plus, an additively manufactured Ni-base superalloy. A Bayesian inference method is utilized to calibrate the critical SPSED, which is subsequently used to predict fatigue lives at nine different strain ranges, including strain ratios of 0.05 and -1, using nine statistically equivalent microstructures. For each strain range, the predicted lives from all simulated microstructures follow a log-normal distribution; for a given strain ratio, the predicted scatter is seen to be increasing with decreasing strain amplitude and are indicative of the scatter observed in the fatigue experiments. Further, the log-normal mean lives at each strain range are in good agreement with the experimental evidence. Since the critical SPSED captures the experimental data with reasonable accuracy across various loading regimes, it is hypothesized to be a material property and sufficient to predict the fatigue life.</div><div><br></div><div>Inclusions are unavoidable in Ni-base superalloys, which lead to two competing failure modes, namely inclusion- and matrix-driven failures. Each factor related to the inclusion, which may contribute to crack initiation, is isolated and systematically investigated within RR1000, a powder metallurgy produced Ni-base superalloy, using CPFE simulations. Specifically, the role of the inclusion stiffness, loading regime, loading direction, a debonded region in the inclusion-matrix interface, microstructural variability around the inclusion, inclusion size, dissimilar coefficient of thermal expansion (CTE), temperature, residual stress, and distance of the inclusion from the free surface are studied in the emergence of two failure modes. The CPFE analysis indicates that the emergence of a failure mode is an outcome of the complex interaction between the aforementioned factors. However, the possibility of a higher probability of failure due to inclusions is observed with increasing temperature, if the CTE of the inclusion is higher than the matrix, and vice versa. Any overall correlation between the inclusion size and its propensity for damage is not found, based on inclusion that is of the order of the mean grain size. Further, the CPFE simulations indicate that the surface inclusions are more damaging than the interior inclusions for similar surrounding microstructures. These observations are utilized to instantiate twenty realistic statistically equivalent microstructures of RR1000 – ten containing inclusions and remaining ten without inclusions. Using CPFE simulations with these microstructures at four different temperatures and three strain ranges for each temperature, the critical SPSED is calibrated as a function of temperature for RR1000. The results suggest that critical SPSED decreases almost linearly with increasing temperature and is appropriate to predict the realistic emergence of the competing failure modes as a function of applied strain range and temperature.</div><div><br></div><div>LFW process leads to the development of significant residual stress in the components, and the role of residual stress in the fatigue performance of materials cannot be overstated. Hence, to ensure fatigue performance of the LFW Ti alloys, residual strains in LFW of similar (Ti-6Al-4V welded to Ti-6Al-4V or Ti64-Ti64) and dissimilar (Ti-6Al-4V welded to Ti-5Al-5V-5Mo-3Cr or Ti64-Ti5553) Ti alloys have been characterized using EDD. For each type of LFW, one sample is chosen in the as-welded (AW) condition and another sample is selected after a post-weld heat treatment (HT). Residual strains have been separately studied in the alpha and beta phases of the material, and five components (three axial and two shear) have been reported in each case. In-plane axial components of the residual strains show a smooth and symmetric behavior about the weld center for the Ti64-Ti64 LFW samples in the AW condition, whereas these components in the Ti64-Ti5553 LFW sample show a symmetric trend with jump discontinuities. Such jump discontinuities, observed in both the AW and HT conditions of the Ti64-Ti5553 samples, suggest different strain-free lattice parameters in the weld region and the parent material. In contrast, the results from the Ti64-Ti64 LFW samples in both AW and HT conditions suggest nearly uniform strain-free lattice parameters throughout the weld region. The observed trends in the in-plane axial residual strain components have been rationalized by the corresponding microstructural changes and variations across the weld region via BSE images. </div><div><br></div><div>In the literature, fatigue crack initiation in the LFW Ti-6Al-4V specimens does not usually take place in the seemingly weakest location, i.e., the weld region. From the BSE images, Ti-6Al-4V microstructure, at a distance from the weld-center, which is typically associated with crack initiation in the literature, are identified in both AW and HT samples and found to be identical, specifically, equiaxed alpha grains with beta phases present at the alpha grain boundaries and triple points. Hence, subsequent fatigue performance in LFW Ti-6Al-4V is analyzed considering the equiaxed alpha microstructure.</div><div><br></div><div>The LFW components made of Ti-6Al-4V are often designed for high cycle fatigue performance under high mean stress or high R ratios. In engineering practice, mean stress corrections are employed to assess the fatigue performance of a material or structure; albeit this is problematic for Ti-6Al-4V, which experiences anomalous behavior at high R ratios. To address this problem, high cycle fatigue analyses are performed on two Ti-6Al-4V specimens with equiaxed alpha microstructures at a high R ratio. In one specimen, two micro-textured regions (MTRs) having their c-axes near-parallel and perpendicular to the loading direction are identified. High-resolution DIC is performed in the MTRs to study grain-level strain localization. In the other specimen, DIC is performed on a larger area, and crack initiation is observed in a random-textured region. To accompany the experiments, CPFE simulations are performed to investigate the mechanistic aspects of crack initiation, and the relative activity of different families of slip systems as a function of R ratio. A critical soft-hard-soft grain combination is associated with crack initiation indicating possible dwell effect at high R ratios, which could be attributed to the high-applied mean stress and high creep sensitivity of Ti-6Al-4V at room temperature. Further, simulations indicated more heterogeneous deformation, specifically the activation of multiple families of slip systems with fewer grains being plasticized, at higher R ratios. Such behavior is exacerbated within MTRs, especially the MTR composed of grains with their c-axes near parallel to the loading direction. These features of micro-plasticity make the high R ratio regime more vulnerable to fatigue damage accumulation and justify the anomalous mean stress behavior experienced by Ti-6Al-4V at high R ratios.</div><div><br></div>