<p>This study is concerned with the predictive modeling of the machining and the mechanical behaviors of additive manufactured (AMed) Ti6AlV/TiC composites and Ti6Al4V, respectively, using microstructure-based hierarchical multiscale modeling. The predicted results could constitute as a basis for optimizing the parameters of machining and AM of the current materials.</p> <p>Through hierarchical flow of material behaviors from the atomistic, to the microscopic and the macroscopic scales, multiscale heterogeneous models (MHMs) coupled to the finite element method (FEM) are employed to simulate the conventional and the laser assisted machining (LAM) of Ti6AlV/TiC composites. In the atomistic level, molecular dynamics (MD) simulations are used to determine the traction-separation relationship for the cohesive zone model (CZM) describing the Ti6AlV/TiC interface. Bridging the microstructures across the scales in MHMs is achieved by representing the workpiece by macroscopic model with the microscopic heterogeneous structure including the Ti6Al4V matrix, the TiC particles, and their interfaces represented by the parameterized CZM. As a result, MHMs are capable of revealing the possible reasons of the peculiar high thrust forces behavior during conventional machining of Ti6Al4V/TiC composites, and how laser assisted machining can improve this behavior, which has not been conducted before.</p> <p>Extending MHMs to predict the mechanical behaviors of AMed Ti6Al4V would require including the heterogeneous microstructure at the grain level, which could be computational expensive. To solve this issue, the extended mechanics of structure genome (XMSG) is introduced as a novel multiscale homogenization approach to predict the mechanical behavior of AMed Ti6Al4V in a computationally efficient manner. This is realized by embedding the effects of microstructure heterogeneity, porosity growth, and crack propagation in the multiscale calculations of the mechanical behavior of the AMed Ti6Al4V using FEM. In addition, the XMSG can predict the asymmetry in the Young’s modulus of the AMed Ti6Al4V under tensile and compression loading as well as the anisotropy in the mechanical behaviors. The applicability of XMSG to fatigue life prediction with valid results is conducted by including the energy dissipations associated with cyclic loading/unloading in the calculations of the cyclic response of the material.</p>

<p> Efficiency is an essential metric for assessing turbine performance. Modern turbines rely heavily on numerical computational fluid dynamic (CFD) tools for design improvement. With more compact turbines leading to lower aspect ratio airfoils, the influence of secondary flows is significant on performance. Secondary flows and detached flows, in general, remain a challenge for commercial CFD solvers; hence, there is a need for high fidelity experimental data to tune these solvers used by turbine designers. Efficiency measurements in engine-representative test rigs are challenging for multiple reasons; an inherent problem to any experiment is to remove the effects specific to the turbine rig. This problem is compounded by the narrow uncertainty band required, ideally less than 0.5% uncertainty, to detect the incremental improvements achieved by turbine designers.  Efficiency measurements carried out in engine-representative turbine rigs have traditionally relied upon strong assumptions, such as neglecting heat transfer effects. Furthermore, prior to this research there was no framework to compute uncertainty propagation that combines both inputs from experiments and computational tools. </p> <p>This dissertation presents a comprehensive methodology to obtain high-fidelity adiabatic efficiency data in engine-representative turbine facilities. This dissertation presents probabilistic sampling techniques to allow for uncertainty propagation. The effect of rig-specific effects such as heat transfer and gas properties, on efficiency is demonstrated. Sources of uncertainty are identified, and a framework is presented which divides the sources into bias and stochastic. The framework allows the combination of experimental and numerical uncertainty. The accuracy of temperature and aerodynamic pressure probes, used for efficiency determination, is quantified. Corrections for those effects are presented that rely on hybrid numerical and experimental methods. Uncertainty is propagated through these methods using numerical sampling. </p> <p>Finally, two test cases are presented, a stator vane in an annular cascade and a two-stage turbine in a rotating rig. The performance is analyzed using the methods and corrections developed. The uncertainty on the measured efficiency is similar to literature but the uncertainty framework allows an uncertainty estimate on the adiabatic efficiency. </p>

<p>The miniaturization and thinning of wearable, soft robotics and medical devices are soon to require higher performance modeling as the physical flexibility causes direct impacts on the electrical characteristics of the circuit – changing its behavior. As a representative flexible electronic component, the organic field effect transistor (OFET) has attracted much attention in its manufacturing as well as applications. However, as the strain and stress effects are integrated into multiphysics modelers with deeper interactions, the computational complexity and accuracy of OFET modeling is resurfacing as a limiting bottleneck.</p><p>The dissertation was organized into three interrelated studies. In the first study, the Mass-Spring-Damper (MSD) model for an inverted staggered thin film transistor (TFT) was proposed to investigate the TFT’s internal stress/strain fields, and the strain effects on the overall characteristics of the TFT. A comparison study with the finite element analysis (FEA) model shows that the MSD model can reduce memory usage and raises the computational convergence speed for rendering the same results as the FEA. The second study developed the generalized solid-state model by incorporating the density of trap states in the band structure of organic semiconductors (OSCs). The introduction of trap states allows the generalized solid-state model to describe the electrical characteristics of both inorganic TFTs and organic field-effect transistors (OFETs). It is revealed through experimental verification that the generalized solid-state model can accurately characterize the bending induced electrical properties of an OFET in the linear and saturation regimes. The third study aims to model the transient and steady-state dynamics of an arbitrary organic semiconductor device under mechanical strain. In this study, the fractional drift-diffusion (Fr-DD) model and its computational scheme with high accuracy and high convergence rate were proposed. Based on simulation and experimental validation, the transconductance and output characteristics of a bendable OFET were found to be well determined by the Fr-DD model not only in the linear and saturation regimes, but also in the subthreshold regime.</p>

<div>The interactions of femtosecond lasers with gold targets were investigated with a numerical method combining molecular dynamics (MD) and the two-temperature model (TTM). Previous works using MD-TTM method did not consider all the thermodynamic parameters and the interatomic potential dependent of the electron temperature simultaneously. Therefore, we developed a LAMMPS function to achieve this. To accurately capture the physics behind the interactions, we also included the electron blast force from free electron pressure and the modified Fourier law with steep electron temperature gradient in our model. For bulk materials, a stress non-reflecting and heat conducting boundary is added between the atomistic and the continuum parts. The modified boundary force in our study greatly reduces the reflectivity of the atomistic-continuum boundary compared with its original form. Our model is the first to consider all these factors simultaneously and manage to predict four femtosecond laser ablation phenomena observed in the experiments. </div><div><br></div><div>In this dissertation, the thermodynamic parameters in the two-temperature model were extensively explored. We considered three different approaches to calculate these parameters: namely interpolation, <i>ab initio</i> calculation, and analytical expression. We found that simple interpolation between solid state and plasma state could lead to high level of inaccuracy, especially for electron thermal conductivity. Therefore, <i>ab initio</i> calculation and analytical expression were used for the calculation of the thermodynamic parameters in more advanced studies. The effects of electron thermal conductivity and electron-phonon coupling factor on electron and lattice temperatures were analyzed.</div><div><br></div><div>Our studies considered electron temperature dependent (ETD) and electron temperature independent (ETI) interatomic potentials. The ETI interatomic potential is easier to implement and therefore it is used in our phase change study to investigate the effects of target thickness on melting. Homogeneous melting occurred for thin films, while melting can be observed through the movement of the solid-liquid interface in thick or bulk materials. However, the ETI potential overestimated the bond strength at high temperatures. Therefore, ablation process was studied with the ETD potential. Three ablation mechanisms were found in our simulations at different laser fluences. Short nonthermal ablation was only observed at the ablation threshold. With increasing laser fluence, spallation was then seen. In high laser fluence regime, phase explosion occurred on the surface and coexisted with spallation.</div><div><br></div><div>Lastly, we researched on the effects of the delay time between two femtosecond laser pulses. Various delay times did not have much influence on melting depth. In low laser fluence regime, with increasing delay time, the target went through nonthermal ablation, to spallation and to no ablation. In high laser fluence regime, longer delay time encouraged phase explosion while suppressed spallation.</div>

<p> There is a current interest in exploring novel microstructural architectures that take advantage of the response of independent phases. Current guidelines in materials design are not just based on changing the properties of the different phases but also on modifying its base architecture. Hence, the mechanical behavior of composite materials can be adjusted by designing microstructures that alternate stiff and flexible constituents, combined with well-designed architectures. One source of inspiration to achieve these designs is Nature, where biologically mineralized composites can be taken as an example for the design of next-generation structural materials due to their low density, high-strength, and toughness currently unmatched by engineering technologies.</p><p><br></p> <p>The present work focuses on the modeling of biologically inspired composites, where the source of inspiration is the dactyl club of the Stomatopod. Particularly, we built computational models for different regions of the dactyl club, namely: periodic and impact regions. Thus, this research aimed to analyze the effect of microstructure present in the impact and periodic regions in the impact resistance associated with the materials present in the appendage of stomatopods. The main contributions of this work are twofold. First, we built a model that helped to study wave propagation in the periodic region. This helped to identify possible bandgaps and their influence on the wave propagation through the material. Later on, we extended what we learned from this material to study the bandgap tuning in bioinspired composites. Second, we helped to unveil new microstructural features in the impact region of the dactyl club. Specifically, the sinusoidally helicoidal composite and bicontinuous particulate layer. For these, structural features we developed finite element models to understand their mechanical behavior.</p><p><br></p> <p>The results in this work help to elucidate some new microstructures and present some guidelines in the design of architectured materials. By combining the current synthesis and advanced manufacturing methods with design elements from these biological structures we can realize potential blueprints for a new generation of advanced materials with a broad range of applications. Some of the possible applications include impact- and vibration-resistant coatings for buildings, body armors, aircraft, and automobiles, as well as in abrasion- and impact-resistant wind turbines.</p><br>

Microelectromechanical systems (MEMS) depend on mechanical deformation to sense their environment, enhance electrical circuitry, or store data. Nonlinear forces arising from multiphysics phenomena at the micro- and nanoscale -- van der Waals forces, electrostatic fields, dielectric charging, capillary forces, surface roughness, asperity interactions -- lead to challenging problems for analysis, simulation, and measurement of the deforming device elements. Herein, a foundation for the study of mechanical deformation is provided through computational and experimental studies of MEMS microcantilever capacitive switches. Numerical techniques are built to capture deformation equilibria expediently. A compact analytical model is developed from principle multiphysics governing operation. Experimental measurements support the phenomena predicted by the analytical model, and finite element method (FEM) simulations confirm device-specific performance. Altogether, the static multistability and quasistatic performance of the electrostatically-actuated switches are confirmed across analysis, simulation, and experimentation. <p><br></p> <p>The nonlinear multiphysics forces present in the devices are critical to the switching behavior exploited for novel applications, but are also a culprit in a common failure mode when the attractive forces overcome the restorative and repulsive forces to result in two elements sticking together. Quasistatic operation is functional for switching between multistable states during normal conditions, but is insufficient under such stiction-failure. Exploration of dynamic methods for stiction release is often the only option for many system configurations. But how and when is release achieved? To investigate the fundamental mechanism of dynamic release, an atomic force microscopy (AFM) system -- a microcantilever with a motion-controlled base and a single-asperity probe tip, measured and actuated via lasers -- is configured to replicate elements of a stiction-failed MEMS device. Through this surrogate, observable dynamic signatures of microcantilever deflection indicate the onset of detachment between the probe and a sample.</p>

<div>Increasing flexibility of light manipulation is vital for various domains including both biomedical and military applications, where a lack of photon control could become critical. The efforts conducted and projected within this proposal are focused on three major areas: semi-continuous planar thin film photomodification for infrared (IR) filtering, nanosphere core-shell structures for obscurance, and all-dielectric sub-wavelength focal lenses for advanced IR sensing.Through a collaborative effort with the Army Research Office, we advanced the tunability of planar plasmonic filters with cutoff wavelengths in the 10–16μm range with photomodification using a 10.6μm CO2laser. Surface-enhanced molecular absorption in concert with three-dimensional (3D) Au nano-structures with inherent broad absorption in the IR band was a novel approach utilized to create such planar filters.Expanding on these, efforts and the results of the 2-dimensional (2D) semicontinuous Au plasmonic planar filtering, we further advanced our research with 3D Au nano-coreshell structures to enable levitated long-wavelength pass filter obscurants. We exploited the radiative effects of Au nano-structures that mimic conventional apertures or antennas, though these structures are on the nanometer scale and demonstrated the filtering characteristics through flow cell.In parallel with our plasmonic filtering we designed, manufactured and tested low loss dielectric microlenses for IR radiation based on a dielectric metasurface layer by patterning a SI substrate and etching to sub-micron depths. For a proof-of-concept lens demonstration,we chose a fine patterned array of nano-pillars with variable diameters.Merging our plasmonic filtering and dielectric microlens efforts, we created a holographic lenslet by designing and simulating a low loss focusing metasurface lens with engineered nano-scaled features to converge off-axis IR radiation. An array of nano-pillars with varied diameter and fixed height and periodicity was chosen for ease of fabrication with single layer etching</div>

<p>Thorium dioxide (ThO₂) and metallic uranium (alpha-U) represent important alternative nuclear fuels. Investigating the behavior of defects introduced into these materials in an irradiation environment is critical for understanding microstructure evolution and property changes. The objective of this dissertation is to investigate the clustering of point defects in ThO₂ and alpha-U under irradiation, into voids and prismatic dislocation loops as a function of irradiation dose rate and temperature. To achieve this, we have developed a mean-field cluster dynamics (CD) model based on reaction rate theory to predict the evolution of self-interstitial atom (SIA) and vacancy loops in neutron-irradiated alpha-U. Detailed atomistic simulations have been carried out using molecular dynamics (MD) to study the configuration of such loops and compute their energetics, which are essential parameters of the CD model. Bond-boost hyper-MD simulations have been performed to compute the diffusivity of uranium SIA and vacancies, which govern the kinetics of the clustering phenomenon. Another CD model has been demonstrated for proton-irradiated ThO₂, considering the clustering of Th and O SIA and vacancies into SIA loops and voids, respectively, with varying sizes and stoichiometry. The compositions of all SIA loops and voids dictated by crystallography of ThO₂ in its fluorite structure have been presented in their respective cluster composition space (CCS). The CD model solves the density evolution of off-stoichiometric loops and voids, with irradiation, in their respective CCS. MD simulations have been performed to compute the energetics of different clusters in their CCS, as parameters of the CD model. Temperature-accelerated MD simulations have been performed to compute the diffusivity of Th and O point defects, that dictates the kinetics of defect clustering on irradiation. In alpha-U, the CD predictions show an accumulation of small sized vacancy loops and the growth of SIA loops with irradiation dose, which closely fits the reported size distribution of loops in neutron-irradiated alpha-U by Hudson and coworkers. The CD predicted density of defect clusters in proton-irradiated ThO₂, shows the evolution of near-stoichiometric SIA loops in their CCS. The size distribution of SIA loops at high irradiation doses closely corresponds to the transmission electron microscopy (TEM) observations reported in the literature. Also, the CD model did not predict the growth of voids and vacancy clusters, which is consistent with findings in literature. The model was further used to predict the density of sub-nanometric defect clusters and point defects, on low-dose irradiation, that significantly impairs the thermal conductivity of ThO₂. An extensive TEM and CD investigation has also been carried out to study the growth and coarsening of SIA loop and voids during post-irradiation isochronal annealing of ThO₂ at high temperatures.</p>

<p>The objective of this research was to develop stability enhancing design features for aeroengine centrifugal compressors. The motivation for this research is based on climate change and fuel-efficiency concerns, which call for improvements in achievable pressure ratios and surge margins. Specifically, this research aimed to develop diffuser recirculation channels and provide more insight into their design space. These channels are passive casing treatments in the diffuser and have been successfully demonstrated to improve stage surge margin. Diffuser recirculation channels are secondary flow paths that connect an opening near the diffuser inlet to one further down in the passage. Flow is recirculated by relieving the static pressure differential between the two openings. The basic design concept of these features is to add blockage upstream of the diffuser inlet, reducing the amount of diffusion in the vaneless space. In addition, channel geometries can be optimized to specifically target adverse flow properties, such as high incidence on the diffuser vane leading edge.</p> <p><br></p> <p>This design development was purely computational and served as the first approach to implementation of these features in a future generation of the Centrifugal Stage for Aerodynamic Research (CSTAR) at the Purdue Compressor Research Lab. Design development consisted of a computational design study, which quantified the effects of changing diffuser recirculation channel geometries on stage stability and performance metrics. Moreover, the CFD model for this future configuration of CSTAR was created and served as the baseline comparison for design iterations. The design study was comprised of controlled variation of channel geometry parameters and iterative solving of those cases in unsteady full stage single passage CFD models. Further design optimization studies were completed on specific down-selected recirculation channel geometry configurations. In total, 16 unsteady CFD cases with varied geometry configurations and 43 steady models were solved. Once a final optimized design was confirmed, a pressure characteristic at 100 % corrected design speed was generated. Compared to the baseline speed line, the implementation of diffuser recirculation channels resulted in a more gradual numerical surge and apparent numerical surge margin enhancement. Furthermore, the variation in incidence at the diffuser vane leading edge near the shroud was significantly reduced with diffuser recirculation. For the baseline compressor, incidence grew by about 70 degrees from the design aerodynamic loading to numerical surge at that location. However, flow stabilization due to diffuser 16 recirculation resulted in a change of approximately 2 degrees through that range. In conclusion, a first approach design recommendation for diffuser recirculation channels is CSTAR was generated through computational studies. Using this recommendation, diffusers with this recirculation channel design can be manufactured and tested for experimental concept validation.  </p>

<p>Micro- and nanoparticles (MNP) attract much attention owing to their unique properties, structural tunability, and wide range of practical applications. To deposit these important materials on surfaces for generating functional coatings, a variety of special delivery systems and coating/printing techniques have been explored. Herein, spray coating technique is a promising candidate to advance the field of nanotechnology due to its low-cost, high-deposition rate, manufacturing flexibility, and compatibility with roll-to-roll processing. Despite great advances, direct scalable spray writing of functional materials at high-spatial resolution through fine patterning without a need of vacuum and mask equipment still remains challenging. Addressing these limitations requires the development of efficient spray deposition techniques and novel manufacturing approaches to effectively fabricate functional coatings. To this end, this dissertation employs three different spray coating methods of (1) cold spray; (2) atomization-assisted supersonic spray, and (3) dual velocity regime spray to address the aforementioned limitations. A comprehensive set of coating materials, design principles, and operational settings for each spray system are tailored for rapid, direct, and sustainable deposition of MNP on various substrates. Besides, through the two-phase flow modeling, droplets dispersion and deposition characteristics were investigated under both subsonic and supersonic flow conditions to uncover the process-structure-property relationships of the established spray systems. Moreover, novel spray-based manufacturing approaches are developed to fabricate functional coatings in various applications, including (i) functional polymer metallization, (ii) printed flexible electronics, (iii) advanced thin-film nanocoating, (iv) laser direct writing, and (v) electronic textiles.</p>