The exceptional mechanical properties of polymers with heterogeneous structure, such as the high toughness of polyethylene and the excellent blast-protection capability of polyurea, are strongly related to their morphology and nanoscale structure. Different polymer microstructures, such as semicrystalline morphology and segregated nanophases, lead to coordinated molecular motions during deformation in order to preserve compatibility between the different material phases. To study molecular relaxation in polyethylene, a coarse-grained model of polyethylene was calibrated to match the local structural variable distributions sampled from supercooled atomistic melts. The coarse-grained model accurately reproduces structural properties, e.g., the local structure of both the amorphous and crystalline phases, and thermal properties, e.g., glass transition and melt temperatures, and dynamic properties: including the vastly different relaxation time scales of the amorphous and crystalline phases. A hybrid Monte Carlo routine was developed to generate realistic semicrystalline configurations of polyethylene. The generated systems accurately predict the activation energy of the alpha relaxation process within the crystalline phase. Furthermore, the models show that connectivity to long chain segments in the amorphous phase increases the energy barrier for chain slip within crystalline phase. This prediction can guide the development of tougher semicrystalline polymers by providing a fundamental understanding of how nanoscale morphology contributes to chain mobility. In a different study, the macroscopic shock response of polyurea, a phase segregated copolymer, was analyzed using density functional theory (DFT) molecular dynamics (MD) simulations and classical MD simulations. The two models predict the shock response consistently up to shock pressures of 15 GPa, beyond which the DFT-based simulations predict a softer response. From the DFT simulations, an analysis of bond scission was performed as a first step in developing a more fundamental understanding of how shock induced material transformations effect the shock response and pressure dependent strength of polyurea subjected to extreme shocks.

The goal of this research is to compare the mechanical properties of CP-Ti and Ti-O and to understand the relationship between a material's microstructure and its response to fatigue. Titanium has been selected due to its desirable properties and applicability in several engineering fields. Both samples are polished and etched in order to visualize and characterize the microstructure and its features. The samples then undergo strain-controlled fatigue tests for several thousand cycles. Throughout testing, images of the samples are taken at zero and maximum load for DIC analysis. The DIC results can be used to study the local strains of the samples. The DIC analysis performed on the CP-Ti sample and presented in this study will be used to understand how the addition of oxygen in the Ti-O impacts fatigue response. The outcome of this research can be used to develop long-lasting, high strength materials.

In real world applications, materials undergo a simultaneous combination of tension, compression, and torsion as a result of high velocity impact. The split Hopkinson pressure bar (SHPB) is an effective tool for analyzing stress-strain response of materials at high strain rates but currently little can be done to produce a synchronized combination of these varying impacts. This research focuses on fabricating a flange which will be mounted on the incident bar of a SHPB and struck perpendicularly by a pneumatically driven striker thus allowing for torsion without interfering with the simultaneous compression or tension. Analytical calculations are done to determine size specifications of the flange to protect against yielding or failure. Based on these results and other design considerations, the flange and a complementary incident bar are created. Timing can then be established such that the waves impact the specimen at the same time causing simultaneous loading of a specimen. This thesis allows research at Arizona State University to individually incorporate all uniaxial deformation modes (tension, compression, and torsion) at high strain rates as well as combining either of the first two modes with torsion. Introduction of torsion will expand the testing capabilities of the SHPB at ASU and allow for more in depth analysis of the mechanical behavior of materials under impact loading. Combining torsion with tension or compression will promote analysis of a material's adherence to the Von Mises failure criterion. This greater understanding of material behavior can be implemented into models and simulations thereby improving the accuracy with which engineers can design new structures.

This thesis document outlines the construction of a device for preparation of cylindrical ice-aluminum specimens. These specimens are for testing in a uniaxial load cell with the goal of determining properties of the ice-metal interface, as part of research into spray ice material properties and how such ice might be better removed from maritime vessels operating in sub-freezing temperatures. The design of the sample preparation device is outlined, justifications for design and component choices given and discussion of the design process and how problems which arose were tackled are included. Water is piped into the device through the freezers lid and sprayed by a full cone misting nozzle onto an aluminum sample rod. The sample rod is supported with Ultra High Molecular Weight Polyethylene pillars which allow for free rotation. A motor, timing belt and pulley assembly is used to rotate this metal rod at 1.25 RPM. The final device produces samples though intermittent flow in a 5 minutes on, 20 minutes off cycle. This intermittent flow is controlled through the use of a solenoid valve which is wired into the compressor. When the thermostat detects that the freezer is too warm, the compressor kicks on and the flow of water is stopped. Additional modifications to the freezer unit include the addition of a fan to cool the compressor during device operation. Recommendations are provided towards the end of the thesis, including suggestions to change the device to allow for constant flow and that deionized water be used instead of tap water due to hard water concerns.

The main field of study research through this project is to study the effect of history of deformation in materials subjected to complex loading, useful for producing lightweight alloys and composites optimized for absorbing shock and impact. This is accomplished by creating a digital model of a system in which the material undergoes tension and compression through colliding bars. The results show that the system generated is accurate when compared to real tests, so the program used to create the model can be used in the future for simulated tests using different materials or applied loads.

Understanding damage evolution, particularly as it relates to local nucleation and growth kinetics of spall failure in metallic materials subjected to shock loading, is critical to national security. This work uses computational modeling to elucidate what characteristics have the highest impact on damage localization at the microstructural level in metallic materials, since knowledge of these characteristics is critical to improve these materials. The numerical framework consists of a user-defined material model implemented in a user subroutine run in ABAQUS/Explicit that takes into account crystal plasticity, grain boundary effects, void nucleation and initial growth, and both isotropic and kinematic hardening to model incipient spall. Finite element simulations were performed on copper bicrystal models to isolate the boundary effects between two grains. Two types of simulations were performed in this work: experimentally verified cases in order to validate the constitutive model as well as idealized cases in an attempt to determine the microstructural characteristic that define weakest links in terms of spall damage. Grain boundary effects on damage localization were studied by varying grain boundary orientation in respect to the shock direction and the crystallographic properties of each grain in the bicrystal. Varying these parameters resulted in a mismatch in Taylor factor across the grain boundary and along the shock direction. The experimentally verified cases are models of specific damage sites found from flyer plate impact tests on copper multicrystals in which the Taylor factor mismatch across the grain boundary and along the shock direction are both high or both low. For the idealized cases, grain boundary orientation and crystallography of the grains are chosen such that the Taylor factor mismatch in the grain boundary normal and along the shock direction are maximized or minimized. A perpendicular grain boundary orientation in respect to the shock direction maximizes Taylor factor mismatch, while a parallel grain boundary minimizes the mismatch. Furthermore, it is known that <1 1 1> crystals have the highest Taylor factor, while <0 0 1> has nearly the lowest Taylor factor. The permutation of these extremes for mismatch in the grain boundary normal and along the shock direction results in four idealized cases that were studied for this work. Results of the simulations demonstrate that the material model is capable of predicting damage localization, as it has been able to reproduce damage sites found experimentally. However, these results are qualitative since further calibration is still required to produce quantitatively accurate results. Moreover, comparisons of results for void nucleation rate and void growth rate suggests that void nucleation is more influential in the total void volume fraction for bicrystals with high property mismatch across the interface, suggesting that nucleation is the dominant characteristic in the propagation of damage in the material. Further work in recalibrating the simulation parameters and modeling different bicrystal orientations must be done to verify these results.

Measuring the dynamic strength of a material based on stress and strain data is challenging due to the diculty in recording strain and stress under the short times and large loads typical of dynamic events, such as impact and shock loading. The research involved in this study aims to perform nite element simulations for a new experimental method that can provide information on material dynamic strength, which is crucial for many engineering applications. In this method, a shock wave is applied to a metallic sample with a perturbed surface, i.e, one with periodic ripples machined or etched on the surface. The speed and magnitude of the change of am- plitude of the ripples are recorded. It is known that these parameters are functions of both geometry and material strength. The experimental data are compared with the simulation results produced. The dynamic yield strength of a material is taken to be the same as the strength used in simulations when a close match is found. The simulations have produced results that closely matched the experimental data and predicted the dynamic yield strength of metallic samples and have led to the discov- ery of a new experimental technique to lower the impact velocity required to induce amplitude changes in surface perturbations under shock loading. Thus, shock experi- ments to measure strength using surface perturbations will become easier to conduct and span a wider range of conditions. However, the existing simulation models are not adequate to examine the relations among hardening behavior and the change of amplitude and velocity on the sample surface. Thus, the models should be further modied to study dierent material hardening behaviors under dynamic loadings.

In order to better understand the physical properties of polyethylene, an extremely common plastic used mostly in packaging, many scientists and engineers use olecular dynamics. To reduce the computational expense associated with traditional atomistic molecular dynamics, coarse-grained molecular dynamics is often used. Coarse-grained molecular dynamics groups multiple atoms into single beads, reducing the number of degrees of freedom in a system and eliminating smaller atoms with faster kinematics. However, even coarse-grained methods have their limitations, one of which is timestep duration, which is limited by the maximum vibrational frequency in the coarse-grained system. To study this limitation, a coarse-grained model of polyethylene was created such that every C 2 H 4 unit was replaced with a bead. Coarse-grained potentials for bond-stretching, bond-bending, and non-bonded interaction were generated using the iterative Boltzmann inversion method, which matches coarse-grained distribution functions to atomistic distribution functions. After the creation of the model, the coarse-grained potentials were rescaled by a constant so that they were less stiff, decreasing the maximum vibrational frequency of the system. It is found that by diminishing the bond-stretching potential to 6.25% of its original value, the maximum stable timestep can be increased 85% over that of the unmodified potential functions. The results of this work suggest that it may be possible to simulate lengthy processes, such as the crystallization of polyethylene, in less time with adjusted coarse-grained potentials. Additionally, the large discrepancies in the speed of bond-stretching, bond-bending, and non- bonded interaction dynamics suggest that a multi-timestep method may be worth investigating in future work.

Nanocrystalline (NC) and Ultrafine-grained (UFG) metal films exhibit a wide range of enhanced mechanical properties compared to their coarse-grained counterparts. These properties, such as very high strength, primarily arise from the change in the underlying deformation mechanisms. Experimental and simulation studies have shown that because of the small grain size, conventional dislocation plasticity is curtailed in these materials and grain boundary mediated mechanisms become more important. Although the deformation behavior and the underlying mechanisms in these materials have been investigated in depth, relatively little attention has been focused on the inhomogeneous nature of their microstructure (particularly originating from the texture of the film) and its influence on their macroscopic response. Furthermore, the rate dependency of mechanical response in NC/UFG metal films with different textures has not been systematically investigated. The objectives of this dissertation are two-fold.

The first objective is to carry out a systematic investigation of the mechanical behavior of NC/UFG thin films with different textures under different loading rates. This includes a novel approach to study the effect of texture-induced plastic anisotropy on mechanical behavior of the films. Efforts are made to correlate the behavior of UFG metal films and the underlying deformation mechanisms. The second objective is to understand the deformation mechanisms of UFG aluminum films using in-situ transmission electron microscopy (TEM) experiments with Automated Crystal Orientation Mapping. This technique enables us to investigate grain rotations in UFG Al films and to monitor the microstructural changes in these films during deformation, thereby revealing detailed information about the deformation mechanisms prevalent in UFG metal films.