<p dir="ltr">We investigate the crystal plasticity and shock response of single crystal and polycrystalline pentaerythritol tetranitrate (PETN) using mesoscale finite element simulations. The model includes the Mie-Grüneisen Equation of State and a single crystal plasticity model. Simulations with single crystals with different orientations are tested using our plasticity model under shock compression to explore shear stress and slip. Parameters regarding the Mie-Grüneisen Equation of State are also verified in various orientations from 0.50 to 1.75 km/s. A polycrystalline PETN sample with varying grain sizes and orientations are subjected to shock loading with impact velocities ranging from 0.25 to 0.75 km/s. We study how differences in shock orientation affect slip and stress in PETN at different shock strengths.</p>

<p dir="ltr">Additive manufacturing has introduced new possibilities for the design and manufacturing of monolith catalyst beds. Many hydrogen peroxide monolith catalyst beds are made of ceramics and washcoated through a complex process. However, creating a metal monolith bed with the tried-and-true silver catalyst could provide an alternative decomposition method for 90 wt.% hydrogen peroxide with easier manufacturing methods and similar or better decomposition efficiency. 91.2 wt.% hydrogen peroxide was decomposed with a lattice-type monolithic catalyst bed additively manufactured out of 316L stainless steel that was electroplated with pure silver. The variables investigated included the catalyst bed’s mass loading, chamber pressure, pressure drop, and length-to-diameter ratio (L/D). The catalyst bed had loadings of 0.1 lb_m/s/inch², 0.25 lb_m/s/inch², and 0.4 lb_m/s/inch². One catalyst bed configuration had an L/D of 2.6, while the other configuration had an L/D of 0.85. A modular throat controlled the chamber pressures for each catalyst bed loading case. The decomposition efficiency was calculated with the theoretical and expected characteristic velocity (c*) of the catalyst beds. The chamber pressures for the lowest bed loading and highest L/D ratio varied from 52 psia to 202 psia. The hydrogen peroxide decomposition efficiency was approximately 85% for the lowest chamber pressure and approximately 100% for the highest chamber pressure. The chamber pressures for the middle and highest bed loading and high L/D were 193 psia at the lowest to 325 psia at the highest. The decomposition efficiencies for all middle and highest bed loading tests with high L/D were 90% or higher for all tests. For all of the highest L/D tests, decomposition was also confirmed by observing videos of the exhaust plume, which was clear and showed no sign of flow channeling. For all of the highest L/D tests, the pressure drops in all of the middle bed loading cases were at or below 30% of the chamber pressure. The high chamber pressure, highest bed loading cases also had a pressure loss below 30% of the chamber pressure. The smallest L/D configuration performed significantly worse than expected, with efficiencies between 15-25% at chamber pressures between 33-75 psi. The silver electroplated on the stainless steel survived the 143 s of lifetime on the catalyst bed during testing with minimal to no silver loss determined by weight and visual inspection with a microscope post-test. The higher L/D catalyst bed tests prove that silver electroplated on to an additively manufactured stainless steel monolith is a viable method for creating a catalyst bed. More research is required to determine the lowest L/D possible, which resides somewhere between the two L/D cases studied, and higher bed loadings also require investigation.</p>

<p dir="ltr">The manufacturing of composite materials presents numerous opportunities due to their superior properties, including high strength-to-weight ratios and excellent fatigue resistance, which make them ideal for advanced engineering applications. However, realizing these advantages is challenging due to complexities in manufacturing processes, which can introduce defects, residual stress, and variability. This study aims to address these challenges through the development of integrated, physics-based processing models that are capable of predicting and mitigating manufacturing defects in advanced composites. The research focuses on the integration of these physics-based models with data-driven methods such as statistical analysis, uncertainty quantification, and optimization. A significant emphasis is placed on modeling the thermo-viscoelastic (TVE) behavior of curing composites, which is often simplified in processing simulations due to computational costs, by approximating to elastic responses according to the Cure Hardening Instantaneously Linear Elastic (CHILE) model. Results show that cure-dependent TVE process simulations implemented through Finite Element Analysis (FEA) can be efficiently integrated with optimization algorithms. 570 simulations completed in 109 min on a local desktop computer. Building on these advancements, this work further investigates Automated Fiber Placement (AFP) under the context of Integrated Computational Materials Engineering (ICME), and establishes the groundwork and serves as roadmap for AFP research at Purdue University with a focus on process modeling and integration.</p>

Additive manufacturing (AM) introduces high variability in the microstructure and defect distributions, compared with conventional processing techniques, which introduces greater uncertainty in the resulting fatigue performance of manufactured parts. As a result, qualification of AM parts poses as a problem in continued adoption of these materials in safety-critical components for the aerospace industry. Hence, there is a need to develop precise and accurate, physics-based predictive models to quantify the fatigue performance, as a means to accelerate the qualification of AM parts. The fatigue performance is a critical requirement in the safe-life design philosophy used in the aerospace industry. Fatigue failure is governed by the loading conditions and the attributes of the material microstructure, namely, grain size distribution, texture, and defects. In this work, the crystal plasticity finite element (CPFE) method is employed to model the microstructure-based material response of an additively manufactured Ni-based superalloy, Inconel 718 (IN718). Using CPFE and associated experiments, methodologies were developed to assess multiple aspects of the fatigue behavior of IN718 using four studies. In the first study, a CPFE framework is developed to estimate the critical characteristics of porosity, namely the pore size and proximity that would cause a significant debit in the fatigue life. The second study is performed to evaluate multiple metrics based on plastic strain and local stress in their ability to predict both the modes of failure as seen in fractography experiments and estimate the scatter in fatigue life due to microstructural variability as obtained from fatigue testing. In the third study, a systematic analysis was performed to investigate the role of the simulation volume and the microstructural constraints on the fatigue life predictions to provide informed guidelines for simulation volume selection that is both computationally tractable and results in consistent scatter predictions. In the fourth study, validation of the CPFE results with the experiments were performed to build confidence in the model predictions. To this end, 3D realistic microstructures representative of the test specimen were created based on the multi-modal experimental data obtained from high-energy diffraction experiments and electron backscatter diffraction microscopy. Following this, the location of failure is predicted using the model, which resulted in an unambiguous one to one correlation with the experiment. In summary, the development of microstructure-sensitive predictive methods for fatigue assessment presents a tangible step towards the adoption of model-based approaches that can be used to compliment and reduce the overall number of physical tests necessary to qualify a material for use in application.

<div>The mechanical behaviors of different kinds of biological tissues, including muscle tissues, cortical bones, cancellous bones and skulls, were studied under various loading conditions to investigate their strain-rate sensitivities and loading-direction dependencies. Specifically, the compressive mechanical behaviors of porcine muscle were studied at quasi-static (<1/s) and intermediate (1/s─10^2/s) strain rates. Both the compressive and tensile mechanical behaviors of human muscle were investigated at quasi-static and intermediate strain rates. The effect of strain-rate and loading-direction on the compressive mechanical behaviors of human frontal skulls, with its entire sandwich structure intact, were also studied at quasi-static, intermediate and high (10^2/s─10^3/s) strain rates. The fracture behaviors of porcine cortical bone and cancellous bone were investigated at both quasi-static (0.01mm/s) and dynamic (~6.1 m/s) loading rates, with the entire failure process visualized, in real-time, using the phase contrast imaging technique. Research effort was also focused on studying the dynamic fracture behaviors, in terms of fracture initiation toughness and crack-growth resistance curve (R-curve), of porcine cortical bone in three loading directions: in-plane transverse, out-of-plane transverse and in-plane longitudinal. A hydraulic material testing system (MTS) was used to load all the biological tissues at quasi-static and intermediate loading rates. Experiments at high loading rates were performed on regular or modified Kolsky bars. Tomography of bone specimens was also performed to help understand their microstructures and obtain the basic material properties before mechanical characterizations. Experimental results found that both porcine muscle and human muscle exhibited non-linear and strain-rate dependent mechanical behaviors in the range from quasi-static (10^(-2)/s─1/s) to intermediate (1/s─10^2/s) loading rates. The porcine muscle showed no significant difference in the stress-strain curve between the along-fiber and transverse-to-fiber orientation, while it was found the human muscle was stiffer and stronger along fiber direction in tension than transverse-to fiber direction in compression. The human frontal skulls exhibited a highly loading-direction dependent mechanical behavior: higher ultimate strength, with an increasing ratio of 2, and higher elastic modulus, with an increasing ratio of 3, were found in tangential loading direction when compared with those in the radial direction. A transition from quasi-ductile to brittle compressive mechanical behaviors of human frontal skulls was also observed as loading rate increased from quasi-static to dynamic, as the elastic modulus was increased by factors of 4 and 2.5 in the radial and tangential loading directions, respectively. Experimental results also suggested that the strength in the radial direction was mainly depended on the diploë porosity while the diploë layer ratio played the predominant role in the tangential direction. For the fracture behaviors of bones, straight-through crack paths were observed in both the in-plane longitudinal cortical bone specimens and cancellous bone specimens, while the cracks were highly tortuous in the in-plane transverse cortical bone specimens. Although the extent of toughening mechanisms at dynamic loading rate was comparatively diminished, crack deflections and twists at osteon cement lines were still observed in the transversely oriented cortical bone specimens at not only quasi-static loading rate but also dynamic loading rate. The locations of fracture initiations were found statistical independent on the bone type, while the propagation direction of incipient crack was significantly dependent on the loading direction in cortical bone and largely varied among different types of bones (cortical bone and cancellous bone). In addition, the crack propagation velocities were dependent on crack extension over the entire crack path for all the three loading directions while the initial velocity for in-plane direction was lower than the other two directions. Both the cortical bone and cancellous bone exhibited higher fracture initiation toughness and steeper R-curves at the quasi-static loading rate than the dynamic loading rate. For cortical bone at a dynamic loading rate (5.4 m/s), the R-curves were steepest, and the crack surfaces were most tortuous in the in-plane transverse direction while highly smooth crack paths and slowly growing R-curves were found in the in-plane longitudinal direction, suggesting an overall transition from brittle to ductile-like fracture behaviors as the osteon orientation varies from in-plane longitudinal to out-of-plane transverse, and to in-plane transverse eventually.</div>

<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>

<p dir="ltr">Additive manufacturing (AM) of gun propellants is an emerging and promising field which addresses the limitations of conventional manufacturing techniques. Overall, this thesis is a body of work which serves to bridge the gap between fundamental research and application of additively manufactured gun propellants.</p>