Energetic materials with granular microstructures find wide applications in military and civilian sectors. A comprehensive understanding of their shock response is crucial for the development of safer explosives and predictive models. Initiation of the explosive reaction, a critical safety concern, is believed to be triggered by the formation of hotspots, i.e., localized high-temperature regions. Although direct observation of hotspots remains elusive, computational simulations offer a window into their behavior. This work investigates effect of porosity on reactivity of hotspots in Pentaerythritol Tetranitrate (PETN) and potential shock surrogate Meso-Erythritol (ME). Building upon findings that link hotspot size and temperature to material heterogeneity, this research integrates experimental characterization of ME and mesoscale simulations of both ME and PETN to quantify how the pore distribution influences hotspots. Results showed that shock impedance of ME is within 10% of PETN up to 1 GPa, highlighting its potential as a shock surrogate for weak shocks. Gas gun tests with ME validated Hugoniot parameters in literature, which were used in a P-α compaction model, validating that mesoscale simulations of shock loaded ME agree with experiments within measured uncertainty. This mesoscale approach was then applied to PETN by using synthetically generated microstructures, which demonstrates that enlarging pore size in PETN results in more individually reactive hotspots and greater variability in thermodynamic states over time than increasing pore count or starting with a lower porosity. A higher pore count produces a more right-skewed temperature distribution, indicating a greater total number of hotspots compared to other conditions. Simulations also show that air in individual pores lowers the peak hotspot temperatures due to work done compressing the air and affects secondary hotspot formation. Hotspots within 0.15 μm can react at temperatures below 800 K, their proximity enabling them to bypass thermal quenching via local heat transfer.

This project involved testing and characterization on a shock loaded sample with a single engineered defect to study the effect of inclusions in engineering alloys. The sample was a single crystal copper with an embedded tungsten wire. Hardness testing and EBSD analysis were performed as independent methods of characterizing the effect of a single defect on the adjacent material after a dynamic test. The objective was to define a region of the engineered defect's influence and quantify its effect for improved damage models and material design. EBSD images and hardness results complemented each other, showing evidence of plastic deformation and work hardening in the region around the tungsten wire that decreased moving radially further from it.

The characterization of spall microstructural damage metallic samples is critical to predicting and modeling modes of failure under blast, ballistic, and other dynamic loads. In this regard, a key step to improve models of dynamic damage is making appropriate connections between experimental characterization of actual damage in the form of discrete voids distributed over a given volume of the specimens, and the output of the models, which provide a continuous measure of damage, for example, void fraction as a function of position. Hence, appropriate homogenization schemes to estimate, e.g., continuous void fraction estimations from discrete void distributions, are key to calibration and validation of damage models. This project seeks to analyze 3D tomography data to relate the homogenization parameters for the discrete void distributions, i.e., homogenization volume size and step, as well as representative volume element size, to the local length scales, e.g., grain size as well as void size and spacing. Copper disks 10 mm in diameter and 1 mm thick with polycrystalline structures were subjected to flyer plate impacts resulting in shock stresses ranging from 2 to 5 GPa. The spall damage induced in samples by release waves was characterized using X-ray tomography techniques. The resulting data is thresholded to differentiate voids from the matrix and void fraction is obtained via homogenization using various parameterization schemes to characterize void fraction distributions along the shock and transverse directions. The representative volume element is determined by relating void fraction for varying parameterized window sizes to the void fraction in the overall volume. Results of this study demonstrate that the optimal representative volume element (RVE) to represent void fraction within 10% error of the overall sample void fraction for this Hitachi copper sample is .2304 mm3. The RVE is found to contain approximately 255 grains. Statistical volume elements of 1300 µm3 or smaller are used to quantify void fraction as a function of position and while the results along the shock direction, i.e., the presence of a clear peak at the expected location of the spall plane, are expected, the void fraction along the transverse direction show oscillatory behavior. The power spectra and predominant frequencies of these distributions suggest the periodicity of the oscillations relates to multiples of local material length scales such as grain size. This demonstrates that the grain size in the samples, about 120 µm, is too large compared to the sample size to try to capture spatial variability due to applied loads and the microstructure, since the microstructure itself produces variability on the order of a few grain sizes. These results may play a role for the design of experiments to collect real-world 3D damage data for validating and enhancing the accuracy and definition of simulation models for damage characterization by providing frameworks for microstructural strain variability when modeling spall behavior under dynamic damage.

The relationships between the properties of materials and their microstructures have been a central topic in materials science. The microstructure-property mapping and numerical failure prediction are critical for integrated computational material engineering (ICME). However, the bottleneck of ICME is the lack of a clear understanding of the failure mechanism as well as an efficient computational framework. To resolve these issues, research is performed on developing novel physics-based and data-driven numerical methods to reveal the failure mechanism of materials in microstructure-sensitive applications. First, to explore the damage mechanism of microstructure-sensitive materials in general loading cases, a nonlocal lattice particle model (LPM) is adopted because of its intrinsic ability to handle the discontinuity. However, the original form of LPM is unsuitable for simulating nonlinear behavior involving tensor calculation. Therefore, a damage-augmented LPM (DLPM) is proposed by introducing the concept of interchangeability and bond/particle-based damage criteria. The proposed DLPM successfully handles the damage accumulation behavior in general material systems under static and fatigue loading cases. Then, the study is focused on developing an efficient physics-based data-driven computational framework. A data-driven model is proposed to improve the efficiency of a finite element analysis neural network (FEA-Net). The proposed model, i.e., MFEA-Net, aims to learn a more powerful smoother in a multigrid context. The learned smoothers have good generalization properties, and the resulted MFEA-Net has linear computational complexity. The framework has been applied to efficiently predict the thermal and elastic behavior of composites with various microstructural fields. Finally, the fatigue behavior of additively manufactured (AM) Ti64 alloy is analyzed both experimentally and numerically. The fatigue experiments show the fatigue life is related with the contour process parameters, which can result in different pore defects, surface roughness, and grain structures. The fractography and grain structures are closely observed using scanning electron microscope. The sample geometry and defect/crack morphology are characterized through micro computed tomography (CT). After processing the pixel-level CT data, the fatigue crack initiation and growth behavior are numerically simulated using MFEA-Net and DLPM. The experiments and simulation results provided valuable insights in fatigue mechanism of AM Ti64 alloy.

The design of energy absorbing structures is driven by application specific requirements like the amount of energy to be absorbed, maximum transmitted stress that is permissible, stroke length, and available enclosing space. Cellular structures like foams are commonly leveraged in nature for energy absorption and have also found use in engineering applications. With the possibility of manufacturing complex cellular shapes using additive manufacturing technologies, there is an opportunity to explore new topologies that improve energy absorption performance. This thesis aims to systematically understand the relationships between four key elements: (i) unit cell topology, (ii) material composition, (iii) relative density, and (iv) fields; and energy absorption behavior, and then leverage this understanding to develop, implement and validate a methodology to design the ideal cellular structure energy absorber. After a review of the literature in the domain of additively manufactured cellular materials for energy absorption, results from quasi-static compression of six cellular structures (hexagonal honeycomb, auxetic and Voronoi lattice, and diamond, Gyroid, and Schwarz-P) manufactured out of AlSi10Mg and Nylon-12. These cellular structures were compared to each other in the context of four design-relevant metrics to understand the influence of cell design on the deformation and failure behavior. Three new and revised metrics for energy absorption were proposed to enable more meaningful comparisons and subsequent design selection. Triply Periodic Minimal Surface (TPMS) structures were found to have the most promising overall performance and formed the basis for the numerical investigation of the effect of fields on the energy absorption performance of TPMS structures. A continuum shell-based methodology was developed to analyze the large deformation behavior of field-driven variable thickness TPMS structures and validated against experimental data. A range of analytical and stochastic fields were then evaluated that modified the TPMS structure, some of which were found to be effective in enhancing energy absorption behavior in the structures while retaining the same relative density. Combining findings from studies on the role of cell geometry, composition, relative density, and fields, this thesis concludes with the development of a design framework that can enable the formulation of cellular material energy absorbers with idealized behavior.

This thesis presents a study of the microstructure and mechanical properties of Yttrium-Zinc (YZn) thin films. Rare-earth intermetallic compounds have gained significant attention in recent years due to their unique structural and mechanical properties, making them suitable for various applications. However, studies on the Y-Zn system are scarce and there are very few published reports on YZn thin films. The main objective of this study is to investigate the microstructure and mechanical properties of YZn thin films using various experimental techniques.In this study, YZn films of various thicknesses were synthesized via magnetron co-sputtering: 200 nm, 500 nm, 1 µm, 2 µm and 11.5 µm. Then these samples were annealed at 250°C, 300°C, 350°C and 400°C to investigate their microstructural evolution and mechanical properties. X-ray diffraction (XRD) and scanning electron microscopy (SEM) based techniques have been used to analyze the microstructure and chemical composition of these compounds. The mechanical properties such as hardness and elastic modulus have been measured using nanoindentation. The results show that the microstructure of YZn thin films is dependent on the annealing conditions. The microstructure of samples deposited at room temperature and those annealed at 250°C and 300°C were found to be amorphous except for the 200 nm YZn film. Annealing at higher temperatures leads to crystallization of the films. Moreover, the results demonstrate that YZn intermetallic thin films have high hardness, which varies with the film thickness and annealing treatment. This work represents an initial effort to understand the microstructural evolution and mechanical properties of YZn thin films as a function of film thickness and annealing temperatures. The results of this study can be used to guide the design and development of YZn thin films with tailored microstructures and mechanical properties for various applications.

Aromatic polymers, with benzene-like rings in their main chains, include materials such as polyurea, an amorphous elastomer capable of dissipating large amounts of energy under dynamic loading, which makes it a promising coating for defensive systems. Although computational research exists that investigates the atomic-level response of polyurea and other amorphous aromatic polymers to extreme conditions, there is little experimental work to validate these models 1) at the atomic-scale and 2) under high pressures characteristic of extreme dynamic loading. Understanding structure-property relationships at the atomic-level is important for polymers, considering many of them undergo pressure and temperature-induced structural transformations, which must be understood to formulate accurate predictive models. This work aims to gain a deeper understanding of the high-pressure structural response of aromatic polymers at the atomic-level, with emphasis into the mechanisms associated with high-pressure transformations. Hence, atomic-level structural data at high pressures was obtained in situ via multiangle energy dispersive X-ray diffraction (EDXD) experiments at the Advanced Photon Source (APS) for polyurea and another amorphous aromatic polymer, polysulfone, chosen as a reference due to its relatively simple structure. Pressures up to 6 GPa were applied using a Paris Edinburgh (PE) hydraulic press at room temperature. Select polyurea samples were also heated to 277 °C at 6 GPa. The resulting structure factors and pair distribution functions, along with molecular dynamics simulations of polyurea provided by collaborators, suggest that the structures of both polymers are stable up to 6 GPa, aside from reductions in free-volume between polymer backbones. As higher pressures (≲ 32 GPa) were applied using diamond anvils in combination with the PE press, indications of structural transformations were observed in both polymers that appear similar in nature to the sp2-sp3 hybridization in compressed carbon. The transformation occurs gradually up to at least ~ 26 GPa in PSF, while it does not progress past ~ 15 GPa in polyurea. The changes are largely reversible, especially in polysulfone, consistent with pressure-driven, reversible graphite-diamond transformations in the absence of applied temperature. These results constitute some of the first in situ observations of the mechanisms that drive pressure-induced structural transformations in aromatic polymers.

Microstructure refinement and alloy additions are considered potential routes to increase high temperature performance of existing metallic superalloys used under extreme conditions. Nanocrystalline (NC) Cu-10at%Ta exhibits such improvements over microstructurally unstable NC metals, leading to enhanced creep behavior compared to its coarse-grained (CG) counterparts. However, the low melting point of Cu compared to other FCC metals, e.g., Ni, might lead to an early onset of diffusional creep mechanisms. Thus, this research seeks to study the thermo-mechanical behavior and stability of hierarchical (prepared using arc-melting) and NC (prepared by collaborators through powder pressing and annealing) Ni-Y-Zr alloys where Zr is expected to provide solid solution and grain boundary strengthening in hierarchical and NC alloys, respectively, while Ni-Y and Ni-Zr intermetallic precipitates (IMCs) would provide kinetic stability. Hierarchical alloys had microstructures stable up to 1100 °C with ultrafine eutectic of ~300 nm, dendritic arm spacing of ~10 μm, and grain size ~1-2 mm. Room temperature hardness tests along with uniaxial compression performed at 25 and 600 °C revealed that microhardness and yield strength of hierarchical alloys with small amounts of Y (0.5-1wt%) and Zr (1.5-3 wt%) were comparable to Ni-superalloys, due to the hierarchical microstructure and potential presence of nanoscale IMCs. In contrast, NC alloys of the same composition were found to be twice as hard as the hierarchical alloys. Creep tests at 0.5 homologous temperature showed active Coble creep mechanisms in hierarchical alloys at low stresses with creep rates slower than Fe-based superalloys and dislocation creep mechanisms at higher stresses. Creep in NC alloys at lower stresses was only 20 times faster than hierarchical alloys, with the difference in grain size ranging from 10^3 to 10^6 times at the same temperature. These NC alloys showed enhanced creep properties over other NC metals and are expected to have rates equal to or improved over the CG hierarchical alloys with ECAP processing techniques. Lastly, the in-situ wide-angle x-ray scattering (WAXS) measurements during quasi-static and creep tests implied stresses being carried mostly by the matrix before yielding and in the primary creep stage, respectively, while relaxation was observed in Ni5Zr for both hierarchical and NC alloys. Beyond yielding and in the secondary creep stage, lattice strains reached a steady state, thereby, an equilibrium between plastic strain rates was achieved across different phases, so that deformation reaches a saturation state where strain hardening effects are compensated by recovery mechanisms.

Solid-state and non-equilibrium processings are of great interest to researchers due to their ability to control and refine bulk and/or surface microstructure of metallic alloys and push them to surpass their conventional properties limit. In this dissertation, solid-state processing i.e., Shear Assisted Processing and Extrusion (ShAPE), and non-equilibrium processes i.e., surface mechanical attrition (SMAT) and additive manufacturing (AM) techniques were used to process the magnesium and aluminum alloys respectively. A synergistic investigation of processing-induced microstructural modification and its effect on corrosion resistance was performed using various ex-situ, quasi in-situ, and in-situ electrochemical, microscopy, and spectroscopy characterization techniques. To evaluate the effect of the same processing condition on a range of microstructures, a variety of magnesium alloys such as AZ31B, Mg-3Si, ZK60, and Pure Mg were processed using a novel solid-state processing method, namely ShAPE. It induced a significant grain refinement, homogenized distribution of second phases, and low residual strain in AZ31B alloy, which contributed toward a noble breakdown potential, stable protective film, and hence better corrosion resistance compared to the parent extruded counterpart. However, with variations in composition, volume fraction, and distribution of second phases with Mg-3Si and ZK60 magnesium alloy an opposite response was inferred indicating a strong dependence of corrosion on underlying microstructure compared to a processing condition. Non-equilibrium processes, i.e. SMAT and AM were utilized to process high-strength 7xxx series aluminum alloys. Continuous high energy impacts of hard balls in room temperature (RT SMAT) and liquid nitrogen (LN2 SMAT) flow environment generated a gradient nanocrystalline surface layer with the dissolution of inherent second phase and precipitation of new phases in aluminum 7075 alloys. RT SMAT showed a reduced anodic dissolution rate and improved film resistance, which was attributed to the thicker and composite oxide layer along with new nanoscale precipitates. Lastly, reactive AM was used to process aluminum 7075 and 7050 alloys which resulted in a refined and textureless microstructure. A reduction in corrosion resistance was observed with precipitation of excessive reactive particles (Ti and B4C) in AM alloys compared to wrought counterparts.

Over the past few decades there has been significant interest in the design and construction of hypersonic vehicles. Such vehicles exhibit strongly coupled aerodynamics, acoustics, heat transfer, and structural deformations, which can take significant computational efforts to simulate using standard finite element and computational fluid dynamics techniques. This situation has lead to development of various reduced order modelling (ROM) methods which reduce the parameter space of these simulations so they can be run more quickly. The planned hypersonic vehicles will be constructed by assembling a series of sub-structures, such as panels and stiffeners, that will be welded together creating built-up structures.In this light, the focus of the present investigation is on the formulation and validation of nonlinear reduced order models (NLROMs) of built-up structures that include nonlinear geometric effects induced by the large loads/large response. Moreover, it is recognized that gaps between sub-structures could result from the these intense loadings can thus the inclusion of the nonlinearity introduced by contact separation will also be addressed. These efforts, application to built-up structures and inclusion of contact nonlinearity, represent novel developments of existing NLROM strategies. A hat stiffened panel is selected as a representative example of built-up structure and a compact NRLOM is successfully constructed for this structure which exhibited a potential internal resonance. For the investigation of contact nonlinearity, two structural models were used: a cantilevered beam which can contact several stops and an overlapping plate model which can exhibit the opening/closing of a gap. Successful NLROMs were constructed for these structures with the basis for the plate model determined as a two-step process, i.e., considering the plate without gap first and then enriching the corresponding basis to account for opening of the gap. Adaptions were then successfully made to a Newton-Raphson solver to properly account for contact and the associated forces in static predictions by NLROMs.