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Structural characteristics and applications of hard-particle packings via event-driven molecular dynamics simulations

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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

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.

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Date Created
2014

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A novel nonlocal lattice particle framework for modeling of solids

Description

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

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.

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Date Created
2015

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Quantifying electromigration processes in Sn-0.7Cu solder with lab-scale X-ray computed micro-tomography

Description

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

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.

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Date Created
2015

A study of heating and degradation of acrylonitrile-butadiene-styrene/polycarbonate polymer due to ultraviolet lasers illumination during localized pre-deposition heating for fused filament fabrication 3D printing

Description

With the growing popularity of 3d printing in recreational, research, and commercial enterprises new techniques and processes are being developed to improve the quality of parts created. Even so, the anisotropic properties is still a major hindrance of parts manufactured

With the growing popularity of 3d printing in recreational, research, and commercial enterprises new techniques and processes are being developed to improve the quality of parts created. Even so, the anisotropic properties is still a major hindrance of parts manufactured in this method. The goal is to produce parts that mimic the strength characteristics of a comparable part of the same design and materials created using injection molding. In achieving this goal the production cost can be reduced by eliminating the initial investment needed for the creation of expensive tooling. This initial investment reduction will allow for a wider variant of products in smaller batch runs to be made available. This thesis implements the use of ultraviolet (UV) illumination for an in-process laser local pre-deposition heating (LLPH). By comparing samples with and without the LLPH process it is determined that applied energy that is absorbed by the polymer is converted to an increase in the interlayer temperature, and resulting in an observed increase in tensile strength over the baseline test samples. The increase in interlayer bonding thus can be considered the dominating factor over polymer degradation.

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Date Created
2017

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A new atomistic simulation framework for mechanochemical reaction analysis of mechanophore embedded nanocomposites

Description

A hybrid molecular dynamics (MD) simulation framework is developed to emulate mechanochemical reaction of mechanophores in epoxy-based nanocomposites. Two different force fields, a classical force field and a bond order based force field are hybridized to mimic the experimental processes

A hybrid molecular dynamics (MD) simulation framework is developed to emulate mechanochemical reaction of mechanophores in epoxy-based nanocomposites. Two different force fields, a classical force field and a bond order based force field are hybridized to mimic the experimental processes from specimen preparation to mechanical loading test. Ultra-violet photodimerization for mechanophore synthesis and epoxy curing for thermoset polymer generation are successfully simulated by developing a numerical covalent bond generation method using the classical force field within the framework. Mechanical loading tests to activate mechanophores are also virtually conducted by deforming the volume of a simulation unit cell. The unit cell deformation leads to covalent bond elongation and subsequent bond breakage, which is captured using the bond order based force field. The outcome of the virtual loading test is used for local work analysis, which enables a quantitative study of mechanophore activation. Through the local work analysis, the onset and evolution of mechanophore activation indicating damage initiation and propagation are estimated; ultimately, the mechanophore sensitivity to external stress is evaluated. The virtual loading tests also provide accurate estimations of mechanical properties such as elastic, shear, bulk modulus, yield strain/strength, and Poisson’s ratio of the system. Experimental studies are performed in conjunction with the simulation work to validate the hybrid MD simulation framework. Less than 2% error in estimations of glass transition temperature (Tg) is observed with experimentally measured Tgs by use of differential scanning calorimetry. Virtual loading tests successfully reproduce the stress-strain curve capturing the effect of mechanophore inclusion on mechanical properties of epoxy polymer; comparable changes in Young’s modulus and yield strength are observed in experiments and simulations. Early damage signal detection, which is identified in experiments by observing increased intensity before the yield strain, is captured in simulations by showing that the critical strain representing the onset of the mechanophore activation occurs before the estimated yield strain. It is anticipated that the experimentally validated hybrid MD framework presented in this dissertation will provide a low-cost alternative to additional experiments that are required for optimizing material design parameters to improve damage sensing capability and mechanical properties.

In addition to the study of mechanochemical reaction analysis, an atomistic model of interphase in carbon fiber reinforced composites is developed. Physical entanglement between semi-crystalline carbon fiber surface and polymer matrix is captured by introducing voids in multiple graphene layers, which allow polymer matrix to intertwine with graphene layers. The hybrid MD framework is used with some modifications to estimate interphase properties that include the effect of the physical entanglement. The results are compared with existing carbon fiber surface models that assume that carbon fiber has a crystalline structure and hence are unable to capture the physical entanglement. Results indicate that the current model shows larger stress gradients across the material interphase. These large stress gradients increase the viscoplasticity and damage effects at the interphase. The results are important for improved prediction of the nonlinear response and damage evolution in composite materials.

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Date Created
2017

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Characterization of thermo-mechanical damage in tin and sintered nano-silver solders

Description

Increasing density of microelectronic packages, results in an increase in thermal and mechanical stresses within the various layers of the package. To accommodate the high-performance demands, the materials used in the electronic package would also require improvement. Specifically, the damage

Increasing density of microelectronic packages, results in an increase in thermal and mechanical stresses within the various layers of the package. To accommodate the high-performance demands, the materials used in the electronic package would also require improvement. Specifically, the damage that often occurs in solders that function as die-attachment and thermal interfaces need to be addressed. This work evaluates and characterizes thermo-mechanical damage in two material systems – Electroplated Tin and Sintered Nano-Silver solder.

Tin plated electrical contacts are prone to formation of single crystalline tin whiskers which can cause short circuiting. A mechanistic model of their formation, evolution and microstructural influence is still not fully understood. In this work, growth of mechanically induced tin whiskers/hillocks is studied using in situ Nano-indentation and Electron Backscatter Diffraction (EBSD). Electroplated tin was indented and monitored in vacuum to study growth of hillocks without the influence of atmosphere. Thermal aging was done to study the effect of intermetallic compounds. Grain orientation of the hillocks and the plastically deformed region surrounding the indent was studied using Focused Ion Beam (FIB) lift-out technique. In addition, micropillars were milled on the surface of electroplated Sn using FIB to evaluate the yield strength and its relation to Sn grain size.

High operating temperature power electronics use wide band-gap semiconductor devices (Silicon Carbide/Gallium Nitride). The operating temperature of these devices can exceed 250oC, preventing use of traditional Sn-solders as Thermal Interface materials (TIM). At high temperature, the thermomechanical stresses can severely degrade the reliability and life of the device. In this light, new non-destructive approach is needed to understand the damage mechanism when subjected to reliability tests such as thermal cycling. In this work, sintered nano-Silver was identified as a promising high temperature TIM. Sintered nano-Silver samples were fabricated and their shear strength was evaluated. Thermal cycling tests were conducted and damage evolution was characterized using a lab scale 3D X-ray system to periodically assess changes in the microstructure such as cracks, voids, and porosity in the TIM layer. The evolution of microstructure and the effect of cycling temperature during thermal cycling are discussed.

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Date Created
2018

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Predicting structure-property relationships in polymers through the development of thermodynamically consistent coarse-grained molecular models

Description

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

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.

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Date Created
2016

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Effects of Particle and Environmental Variables on Rheology and Interaction of Granular Materials

Description

Granular materials demonstrate complexity in many physical attributes with various shapes and sizes, varying from several centimeters down to less than a few microns. Some materials are highly cohesive, while others are free-flowing. Despite such complexity in their physical properties,

Granular materials demonstrate complexity in many physical attributes with various shapes and sizes, varying from several centimeters down to less than a few microns. Some materials are highly cohesive, while others are free-flowing. Despite such complexity in their physical properties, they are extremely important in industries dealing with bulk materials. Through this research, the factors affecting flowability of particulate solids and their interaction with projectiles were explored. In Part I, a novel set of characterization tools to relate various granular material properties to their flow behavior in confined and unconfined environments was investigated. Through this work, a thorough characterization study to examine the effects of particle size, particle size distribution, and moisture on bulk powder flowability were proposed. Additionally, a mathematical model to predict the flow function coefficient (FFC) was developed, based on the surface mean diameter and moisture level, which can serve as a flowability descriptor.
Part II of this research focuses on the impact dynamics of low velocity projectiles on granular media. Interaction of granular media with external foreign bodies occurs in everyday events like a human footprint on the beach. Several studies involving numerical and experimental methods have focused on the study of impact dynamics in both dry and wet granular media. However, most of the studies involving impact dynamics considered spherical projectiles under different conditions, while practical models should involve more complex, realistic shapes. Different impacting geometries with conserved density, volume, and velocity on a granular bed may experience contrasting drag forces upon penetration. This is due to the difference in the surface areas coming into contact with the granular media. In this study, a set of non-spherical geometries comprising cuboids, cylinders, hexagonal prisms and triangular prisms with constant density, volume, and impact velocities, were released onto a loosely packed, non-cohesive, dry granular bed. From these experimental results, a model to determine the penetration depth of projectiles upon impact was developed and how it is influenced by the release height and surface area of the projectiles in contact with the granular media was studied.

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Date Created
2021

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Modeling Complex Material Systems Using Stochastic Reconstruction and Lattice Particle Simulation

Description

In this dissertation, three complex material systems including a novel class of hyperuniform composite materials, cellularized collagen gel and low melting point alloy (LMPA) composite are investigated, using statistical pattern characterization, stochastic microstructure reconstruction and micromechanical analysis. In Chapter 1,

In this dissertation, three complex material systems including a novel class of hyperuniform composite materials, cellularized collagen gel and low melting point alloy (LMPA) composite are investigated, using statistical pattern characterization, stochastic microstructure reconstruction and micromechanical analysis. In Chapter 1, an introduction of this report is provided, in which a brief review is made about these three material systems. In Chapter 2, detailed discussion of the statistical morphological descriptors and a stochastic optimization approach for microstructure reconstruction is presented. In Chapter 3, the lattice particle method for micromechanical analysis of complex heterogeneous materials is introduced. In Chapter 4, a new class of hyperuniform heterogeneous material with superior mechanical properties is investigated. In Chapter 5, a bio-material system, i.e., cellularized collagen gel is modeled using correlation functions and stochastic reconstruction to study the collective dynamic behavior of the embed tumor cells. In chapter 6, LMPA soft robotic system is generated by generalizing the correlation functions and the rigidity tunability of this smart composite is discussed. In Chapter 7, a future work plan is presented.

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Date Created
2018

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Deformation Behavior of Co-Sputtered and Nanolaminated Metal/Ceramic Composites

Description

Nanolaminate materials are layered composites with layer thickness ≤ 100 nm. They exhibit unique properties due to their small length scale, the presence of a high number of interfaces and the effect of imposed constraint. This thesis focuses on the

Nanolaminate materials are layered composites with layer thickness ≤ 100 nm. They exhibit unique properties due to their small length scale, the presence of a high number of interfaces and the effect of imposed constraint. This thesis focuses on the mechanical behavior of Al/SiC nanolaminates. The high strength of ceramics combined with the ductility of Al makes this combination desirable. Al/SiC nanolaminates were synthesized through magnetron sputtering and have an overall thickness of ~ 20 μm which limits the characterization techniques to microscale testing methods. A large amount of work has already been done towards evaluating their mechanical properties under indentation loading and micropillar compression. The effects of temperature, orientation and layer thickness have been well established. Al/SiC nanolaminates exhibited a flaw dependent deformation, anisotropy with respect to loading direction and strengthening due to imposed constraint. However, the mechanical behavior of nanolaminates under tension and fatigue loading has not yet been studied which is critical for obtaining a complete understanding of their deformation behavior. This thesis fills this gap and presents experiments which were conducted to gain an insight into the behavior of nanolaminates under tensile and cyclic loading. The effect of layer thickness, tension-compression asymmetry and effect of a wavy microstructure on mechanical response have been presented. Further, results on in situ micropillar compression using lab-based X-ray microscope through novel experimental design are also presented. This was the first time when a resolution of 50 nms was achieved during in situ micropillar compression in a lab-based setup. Pores present in the microstructure were characterized in 3D and sites of damage initiation were correlated with the channel of pores present in the microstructure.

The understanding of these deformation mechanisms paved way for the development of co-sputtered Al/SiC composites. For these composites, Al and SiC were sputtered together in a layer. The effect of change in the atomic fraction of SiC on the microstructure and mechanical properties were evaluated. Extensive microstructural characterization was performed at the nanoscale level and Al nanocrystalline aggregates were observed dispersed in an amorphous matrix. The modulus and hardness of co- sputtered composites were much higher than their traditional counterparts owing to denser atomic packing and the absence of synthesis induced defects such as pores and columnar boundaries.

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Date Created
2018