An integrated experimental and numerical investigation for laser-generated optoacoustic wave propagation in structural materials is performed. First, a multi-physics simulation model is proposed to simulate the pulsed laser as a point heat source which hits the surface of an aluminum sheet. The pulsed laser source can generate a localized heating on the surface of the plate and induce an in-plane stress wave. ANSYS – a finite element analysis software – is used to build the 3D model and a coupled thermal-mechanical simulation is performed in which the heat flux is determined by an empirical laser-heat conversion relationship. The displacement and stress field-histories are obtained to get the time of arrival and wave propagation speed of the stress wave. The effect of an added point mass is investigated in detail to observe the local material perturbation and remote wave signals. Following this, the experimental investigation of optoacoustic wave is also performed. A new experimental setup and control is developed and assembled in-house. Various laser firing parameters are investigated experimentally and the optimal combination is used for the experimental testing. Matrix design for different testing conditions is also proposed to include the effect of wave path, sampling procedure, and local point mass on the optoacoustic wave propagation. The developed numerical simulation results are validated with experimental observations. It is shown that the proposed experimental setup can offer a potential fast scanning method for damage detection (local property change) for plate-like structural component.

Improved knowledge connecting the chemistry, structure, and properties of polymers is necessary to develop advanced materials in a materials-by-design approach. Molecular dynamics (MD) simulations can provide tremendous insight into how the fine details of chemistry, molecular architecture, and microstructure affect many physical properties; however, they face well-known restrictions in their applicable temporal and spatial scales. These limitations have motivated the development of computationally-efficient, coarse-grained methods to investigate how microstructural details affect thermophysical properties. In this dissertation, I summarize my research work in structure-based coarse-graining methods to establish the link between molecular-scale structure and macroscopic properties of two different polymers. Systematically coarse-grained models were developed to study the viscoelastic stress response of polyurea, a copolymer that segregates into rigid and viscous phases, at time scales characteristic of blast and impact loading. With the application of appropriate scaling parameters, the coarse-grained models can predict viscoelastic properties with a speed up of 5-6 orders of magnitude relative to the atomistic MD models. Coarse-grained models of polyethylene were also created to investigate the thermomechanical material response under shock loading. As structure-based coarse-grained methods are generally not transferable to states different from which they were calibrated at, their applicability for modeling non-equilibrium processes such as shock and impact is highly limited. To address this problem, a new model is developed that incorporates many-body interactions and is calibrated across a range of different thermodynamic states using a least square minimization scheme. The new model is validated by comparing shock Hugoniot properties with atomistic and experimental data for polyethylene. Lastly, a high fidelity coarse-grained model of polyethylene was constructed that reproduces the joint-probability distributions of structural variables such as the distributions of bond lengths and bond angles between sequential coarse-grained sites along polymer chains. This new model accurately represents the structure of both the amorphous and crystal phases of polyethylene and enabling investigation of how polymer processing such as cold-drawing and bulk crystallization affect material structure at significantly larger time and length scales than traditional molecular simulations.

Stress corrosion cracking (SCC) is a materials degradation phenomena resulting from a combination of stress and a corrosive environment. Among the alphabet soup of proposed mechanism of SCC the most important are film-rupture, film-induced cleavage and hydrogen embrittlement.

This work examines various aspects of film-induced cleavage in gold alloys for which the operation of hydrogen embrittlement processes can be strictly ruled out on thermodynamic grounds. This is so because in such alloys SCC occurs under electrochemical conditions within which water is stable to hydrogen gas evolution. The alloy system examined in this work is AgAu since the corrosion processes in this system occur by a dealloying mechanism that results in the formation of nanoporous gold. The physics behind the dealloying process as well as the resulting formation of nanoporous gold is today well understood.

Two important aspects of the film-induced cleavage mechanism are examined in this work: dynamic fracture in monolithic nanoporous gold and crack injection. In crack injection there is a finite thickness dealloyed layer formed on a AgAu alloy sample and the question of whether or not a crack that nucleates within this layer can travel for some finite distance into the un-corroded parent phase alloy is addressed. Dynamic fracture tests were performed on single edge-notched monolithic nanoporous gold samples as well as “infinite strip” sample configurations for which the stress intensity remains constant over a significant portion of the crack length. High-speed photography was used to measure the crack velocity. In the dynamic fracture experiments cracks were observed to travel at speeds as large as 270 m/s corresponding to about 68% of the Raleigh wave velocity. Crack injection experiments were performed on single crystal Ag77Au23, polycrystalline Ag72Au28 and pure gold, all of which had thin nanoporous gold layers on the surface of samples. Through-thickness fracture was seen in both the single crystal and polycrystalline samples and there was an indication of ~ 1 μm injected cracks into pure gold. These results have important implications for the operation of the film-induced cleavage mechanism and represent a first step in the development of a fundamental model of SCC.

Mechanical behavior of metallic thin films at room temperature (RT) is relatively well characterized. However, measuring the high temperature mechanical properties of thin films poses several challenges. These include ensuring uniformity in sample temperature and minimizing temporal fluctuations due to ambient heat loss, in addition to difficulties involved in mechanical testing of microscale samples. To address these issues, we designed and analyzed a MEMS-based high temperature tensile testing stage made from single crystal silicon. The freestanding thin film specimens were co-fabricated with the stage to ensure uniaxial loading. Multi-physics simulations of Joule heating, incorporating both radiation and convection heat transfer, were carried out using COMSOL to map the temperature distribution across the stage and the specimen. The simulations were validated using temperature measurements from a thermoreflectance microscope.

The study of deflagration to detonation transition (DDT) in explosives is of prime importance with regards to insensitive munitions (IM). Critical damage owing to thermal or shock stimuli could translate to significant loss of life and material. The present study models detonation and deflagration of a commonly used granular explosive: cyclotetramethylene-tetranitramine, HMX. A robust literature review is followed by computational modeling of gas gun and DDT tube test data using the Sandia National Lab three-dimensional multi-material Eulerian hydrocode CTH. This dissertation proposes new computational practices and models that aid in predicting shock stimulus IM response. CTH was first used to model experimental data sets of DDT tubes from both Naval Surface Weapons Center and Los Alamos National Laboratory which were initiated by pyrogenic material and a piston, respectively. Analytical verification was performed, where possible, for detonation via empirical based equations at the Chapman Jouguet state with errors below 2.1%, and deflagration via pressure dependent burn rate equations. CTH simulations include inert, history variable reactive burn and Arrhenius models. The results are in excellent agreement with published HMX detonation velocities. Novel additions include accurate simulation of the pyrogenic material BKNO3 and the inclusion of porosity in energetic materials. The treatment of compaction is especially important in modeling precursory hotspots, caused by hydrodynamic collapse of void regions or grain interactions, prior to DDT of granular explosives. The CTH compaction model of HMX was verified within 11% error via a five pronged validation approach using gas gun data and employed use of a newly generated set of P-α parameters for granular HMX in a Mie-Gruneisen Equation of State. Next, the additions of compaction were extended to a volumetric surface burning model of HMX and compare well to a set of empirical burn rates. Lastly, the compendium of detonation and deflagration models was applied to the aforementioned DDT tubes and demonstrate working functionalities of all models, albeit at the expense of significant computational resources. A robust hydrocode methodology is proposed to make use of the deflagration, compaction and detonation models as a means to predict IM response to shock stimulus of granular explosive materials.

Dissimilar metal joints such as aluminum-steel joints are extensively used in automobile, naval and aerospace applications and these are subjected to corrosive environmental and mechanical loading resulting in eventual failure of the structural joints. In the case of aluminum alloys under aggressive environment, the damage accumulation is predominantly due to corrosion and is accelerated in presence of other metals. During recent years several approaches have been employed to develop models to assess the metal removal rate in the case of galvanic corrosion. Some of these models are based on empirical methods such as regression analysis while others are based on quantification of the ongoing electrochemical processes. Here, a numerical model for solving the Nernst- Planck equation, which captures the electrochemical process, is implemented to predict the galvanic current distribution and, hence, the corrosion rate of a galvanic couple. An experimentally validated numerical model for an AE44 (Magnesium alloy) and mild steel galvanic couple, available in the literature, is extended to simulate the mechano- electrochemical process in order to study the effect of mechanical loading on the galvanic current density distribution and corrosion rate in AE44-mild steel galvanic couple through a multiphysics field coupling technique in COMSOL Multiphysics®. The model is capable of tracking moving boundariesy of the corroding constituent of the couple by employing Arbitrary Langrangian Eulerian (ALE) method.Results show that, when an anode is under a purely elastic deformation, there is no apparent effect of mechanical loading on the electrochemical galvanic process. However, when the applied tensile load is sufficient to cause a plastic deformation, the local galvanic corrosion activity at the vicinity of the interface is increased remarkably. The effect of other factors, such as electrode area ratios, electrical conductivity of the electrolyte and depth of the electrolyte, are studied. It is observed that the conductivity of the electrolyte significantly influences the surface profile of the anode, especially near the junction. Although variations in electrolyte depth for a given galvanic couple noticeably affect the overall corrosion, the change in the localized corrosion rate at the interface is minimal. Finally, we use the model to predict the current density distribution, rate of corrosion and depth profile of aluminum alloy 7075-stainless steel 316 galvanic joints, which are extensively used in maritime structures.

Fracture phenomena have been extensively studied in the last several decades. Continuum mechanics-based approaches, such as finite element methods and extended finite element methods, are widely used for fracture simulation. One well-known issue of these approaches is the stress singularity resulted from the spatial discontinuity at the crack tip/front. The requirement of guiding criteria for various cracking behaviors, such as initiation, propagation, and branching, also poses some challenges. Comparing to the continuum based formulation, the discrete approaches, such as lattice spring method, discrete element method, and peridynamics, have certain advantages when modeling various fracture problems due to their intrinsic characteristics in modeling discontinuities.

A novel, alternative, and systematic framework based on a nonlocal lattice particle model is proposed in this study. The uniqueness of the proposed model is the inclusion of both pair-wise local and multi-body nonlocal potentials in the formulation. First, the basic ideas of the proposed framework for 2D isotropic solid are presented. Derivations for triangular and square lattice structure are discussed in detail. Both mechanical deformation and fracture process are simulated and model verification and validation are performed with existing analytical solutions and experimental observations. Following this, the extension to general 3D isotropic solids based on the proposed local and nonlocal potentials is given. Three cubic lattice structures are discussed in detail. Failure predictions using the 3D simulation are compared with experimental testing results and very good agreement is observed. Next, a lattice rotation scheme is proposed to account for the material orientation in modeling anisotropic solids. The consistency and difference compared to the classical material tangent stiffness transformation method are discussed in detail. The implicit and explicit solution methods for the proposed lattice particle model are also discussed. Finally, some conclusions and discussions based on the current study are drawn at the end.

For decades, microelectronics manufacturing has been concerned with failures related to electromigration phenomena in conductors experiencing high current densities. The influence of interconnect microstructure on device failures related to electromigration in BGA and flip chip solder interconnects has become a significant interest with reduced individual solder interconnect volumes. A survey indicates that x-ray computed micro-tomography (µXCT) is an emerging, novel means for characterizing the microstructures' role in governing electromigration failures. This work details the design and construction of a lab-scale µXCT system to characterize electromigration in the Sn-0.7Cu lead-free solder system by leveraging in situ imaging.

In order to enhance the attenuation contrast observed in multi-phase material systems, a modeling approach has been developed to predict settings for the controllable imaging parameters which yield relatively high detection rates over the range of x-ray energies for which maximum attenuation contrast is expected in the polychromatic x-ray imaging system. In order to develop this predictive tool, a model has been constructed for the Bremsstrahlung spectrum of an x-ray tube, and calculations for the detector's efficiency over the relevant range of x-ray energies have been made, and the product of emitted and detected spectra has been used to calculate the effective x-ray imaging spectrum. An approach has also been established for filtering `zinger' noise in x-ray radiographs, which has proven problematic at high x-ray energies used for solder imaging. The performance of this filter has been compared with a known existing method and the results indicate a significant increase in the accuracy of zinger filtered radiographs.

The obtained results indicate the conception of a powerful means for the study of failure causing processes in solder systems used as interconnects in microelectronic packaging devices. These results include the volumetric quantification of parameters which are indicative of both electromigration tolerance of solders and the dominant mechanisms for atomic migration in response to current stressing. This work is aimed to further the community's understanding of failure-causing electromigration processes in industrially relevant material systems for microelectronic interconnect applications and to advance the capability of available characterization techniques for their interrogation.

In this dissertation, the results of our comprehensive computational studies of disordered jammed (i.e., mechanically stable) packings of hard particles are presented, including the family of superdisks in 2D and ellipsoids in 3D Euclidean space. Following a very brief introduction to the hard-particle systems, the event driven molecular dynamics (EDMD) employed to generate the packing ensembles will be discussed. A large number of 2D packing configurations of superdisks are subsequently analyzed, through which a relatively accurate theoretical scheme for packing-fraction prediction based on local particle contact configurations is proposed and validated via additional numerical simulations. Moreover, the studies on binary ellipsoid packing in 3D are briefly discussed and the effects of different geometrical parameters on the final packing fraction are analyzed.