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Role of impurities on deformation of HCP crystal: a multiscale approach

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Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by

Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10-10}<1-210>) or activates another slip system ((0001)<11-20>, {10-11}<11-20>). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials.

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2014

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Role of defects interactions with embrittlement species in iron: a multiscale perspective

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Hydrogen embrittlement (HE) is a phenomenon that affects both the physical and chemical properties of several intrinsically ductile metals. Consequently, understanding the mechanisms behind HE has been of particular interest in both experimental and modeling research. Discrepancies between experimental observations

Hydrogen embrittlement (HE) is a phenomenon that affects both the physical and chemical properties of several intrinsically ductile metals. Consequently, understanding the mechanisms behind HE has been of particular interest in both experimental and modeling research. Discrepancies between experimental observations and modeling results have led to various proposals for HE mechanisms. Therefore, to gain insights into HE mechanisms in iron, this dissertation aims to investigate several key issues involving HE such as: a) the incipient crack tip events; b) the cohesive strength of grain boundaries (GBs); c) the dislocation-GB interactions and d) the dislocation mobility.

The crack tip, which presents a preferential trap site for hydrogen segregation, was examined using atomistic methods and the continuum based Rice-Thompson criterion as sufficient concentration of hydrogen can alter the crack tip deformation mechanism. Results suggest that there is a plausible co-existence of the adsorption induced dislocation emission and hydrogen enhanced decohesion mechanisms. In the case of GB-hydrogen interaction, we observed that the segregation of hydrogen along the interface leads to a reduction in cohesive strength resulting in intergranular failure. A methodology was further developed to quantify the role of the GB structure on this behavior.

GBs play a fundamental role in determining the strengthening mechanisms acting as an impediment to the dislocation motion; however, the presence of an unsurmountable barrier for a dislocation can generate slip localization that could further lead to intergranular crack initiation. It was found that the presence of hydrogen increases the strain energy stored within the GB which could lead to a transition in failure mode. Finally, in the case of body centered cubic metals, understanding the complex screw dislocation motion is critical to the development of an accurate continuum description of the plastic behavior. Further, the presence of hydrogen has been shown to drastically alter the plastic deformation, but the precise role of hydrogen is still unclear. Thus, the role of hydrogen on the dislocation mobility was examined using density functional theory and atomistic simulations. Overall, this dissertation provides a novel atomic-scale understanding of the HE mechanism and development of multiscale tools for future endeavors.

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2015

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Process characterization of silver iodide-silver metaphosphate ionic glass molding for solid state superionic stamping

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In this research work, the process optimization of silver iodide-silver meta phosphate ionic glass molding for solid state super ionic stamping was performed. Solid state super ionic stamping is a process of all solid ambient condition electrochemical nano patterning technique.

In this research work, the process optimization of silver iodide-silver meta phosphate ionic glass molding for solid state super ionic stamping was performed. Solid state super ionic stamping is a process of all solid ambient condition electrochemical nano patterning technique. In solid state super ionic stamping, anodic dissolution on a solid electrolyte –metal interface and subsequent charge-mass transport in the solid electrolyte is used for obtaining nanometer features on the metallic surface. The solid electrolyte referred to as the stamp is pre-patterned with features to be obtained on the metallic surface. This research developed the process for obtaining stamp with specific dimensions by making use of compression molding. The compression molding process was optimized by varying the five process parameters-temperature, pressure, holding time, pressing time and cooling time. The objective of the process optimization was to obtain best geometrical features for the stamp including flatness and surface roughness and by optimizing the compression molding process, stamp with minimum flatness and surface roughness was obtained. After the experimental optimization of the process was completed, statistical analysis was performed to understand the relative significance of the process parameters and the interaction of the process parameters on the flatness and surface roughness values of the molded stamp. Structural characterization was performed to obtain the variation of average domain size of ionic glass particles within the molded glass disk by varying the process parameters of holding time, pressing time and cooling time.

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2015

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Development of a robust and integrated methodology for predicting the reliability of microelectronic packaging systems

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Ball Grid Array (BGA) using lead-free or lead-rich solder materials are widely used as Second Level Interconnects (SLI) in mounting packaged components to the printed circuit board (PCB). The reliability of these solder joints is of significant importance to the

Ball Grid Array (BGA) using lead-free or lead-rich solder materials are widely used as Second Level Interconnects (SLI) in mounting packaged components to the printed circuit board (PCB). The reliability of these solder joints is of significant importance to the performance of microelectronics components and systems. Product design/form-factor, solder material, manufacturing process, use condition, as well as, the inherent variabilities present in the system, greatly influence product reliability. Accurate reliability analysis requires an integrated approach to concurrently account for all these factors and their synergistic effects. Such an integrated and robust methodology can be used in design and development of new and advanced microelectronics systems and can provide significant improvement in cycle-time, cost, and reliability. IMPRPK approach is based on a probabilistic methodology, focusing on three major tasks of (1) Characterization of BGA solder joints to identify failure mechanisms and obtain statistical data, (2) Finite Element analysis (FEM) to predict system response needed for life prediction, and (3) development of a probabilistic methodology to predict the reliability, as well as, the sensitivity of the system to various parameters and the variabilities. These tasks and the predictive capabilities of IMPRPK in microelectronic reliability analysis are discussed.

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2013

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Multiscale modeling of mechanical shock behavior of environmentally-benign lead-free solders in electronic packaging

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With the increasing focus on developing environmentally benign electronic packages, lead-free solder alloys have received a great deal of attention. Mishandling of packages, during manufacture, assembly, or by the user may cause failure of solder joint. A fundamental understanding of

With the increasing focus on developing environmentally benign electronic packages, lead-free solder alloys have received a great deal of attention. Mishandling of packages, during manufacture, assembly, or by the user may cause failure of solder joint. A fundamental understanding of the behavior of lead-free solders under mechanical shock conditions is lacking. Reliable experimental and numerical analysis of lead-free solder joints in the intermediate strain rate regime need to be investigated. This dissertation mainly focuses on exploring the mechanical shock behavior of lead-free tin-rich solder alloys via multiscale modeling and numerical simulations. First, the macroscopic stress/strain behaviors of three bulk lead-free tin-rich solders were tested over a range of strain rates from 0.001/s to 30/s. Finite element analysis was conducted to determine appropriate specimen geometry that could reach a homogeneous stress/strain field and a relatively high strain rate. A novel self-consistent true stress correction method is developed to compensate the inaccuracy caused by the triaxial stress state at the post-necking stage. Then the material property of micron-scale intermetallic was examined by micro-compression test. The accuracy of this measure is systematically validated by finite element analysis, and empirical adjustments are provided. Moreover, the interfacial property of the solder/intermetallic interface is investigated, and a continuum traction-separation law of this interface is developed from an atomistic-based cohesive element method. The macroscopic stress/strain relation and microstructural properties are combined together to form a multiscale material behavior via a stochastic approach for both solder and intermetallic. As a result, solder is modeled by porous plasticity with random voids, and intermetallic is characterized as brittle material with random vulnerable region. Thereafter, the porous plasticity fracture of the solders and the brittle fracture of the intermetallics are coupled together in one finite element model. Finally, this study yields a multiscale model to understand and predict the mechanical shock behavior of lead-free tin-rich solder joints. Different fracture patterns are observed for various strain rates and/or intermetallic thicknesses. The predictions have a good agreement with the theory and experiments.

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2011

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Influence of thermal aging on the microstructure and mechanical behavior of dual phase precipitation hardened powder metallurgy stainless steels

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Increasing demand for high strength powder metallurgy (PM) steels has resulted in the development of dual phase PM steels. In this work, the effects of thermal aging on the microstructure and mechanical behavior of dual phase precipitation hardened powder metallurgy

Increasing demand for high strength powder metallurgy (PM) steels has resulted in the development of dual phase PM steels. In this work, the effects of thermal aging on the microstructure and mechanical behavior of dual phase precipitation hardened powder metallurgy (PM) stainless steels of varying ferrite-martensite content were examined. Quantitative analyses of the inherent porosity and phase fractions were conducted on the steels and no significant differences were noted with respect to aging temperature. Tensile strength, yield strength, and elongation to fracture all increased with increasing aging temperature reaching maxima at 538oC in most cases. Increased strength and decreased ductility were observed in steels of higher martensite content. Nanoindentation of the individual microconstituents was employed to obtain a fundamental understanding of the strengthening contributions. Both the ferrite and martensite hardness values increased with aging temperature and exhibited similar maxima to the bulk tensile properties. Due to the complex non-uniform stresses and strains associated with conventional nanoindentation, micropillar compression has become an attractive method to probe local mechanical behavior while limiting strain gradients and contributions from surrounding features. In this study, micropillars of ferrite and martensite were fabricated by focused ion beam (FIB) milling of dual phase precipitation hardened powder metallurgy (PM) stainless steels. Compression testing was conducted using a nanoindenter equipped with a flat punch indenter. The stress-strain curves of the individual microconstituents were calculated from the load-displacement curves less the extraneous displacements of the system. Using a rule of mixtures approach in conjunction with porosity corrections, the mechanical properties of ferrite and martensite were combined for comparison to tensile tests of the bulk material, and reasonable agreement was found for the ultimate tensile strength. Micropillar compression experiments of both as sintered and thermally aged material allowed for investigation of the effect of thermal aging.

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2011

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Micromechanics based multiscale modeling of the inelastic response and failure of complex architecture composites

Description

Advanced composites are being widely used in aerospace applications due to their high stiffness, strength and energy absorption capabilities. However, the assurance of structural reliability is a critical issue because a damage event will compromise the integrity of composite structures

Advanced composites are being widely used in aerospace applications due to their high stiffness, strength and energy absorption capabilities. However, the assurance of structural reliability is a critical issue because a damage event will compromise the integrity of composite structures and lead to ultimate failure. In this dissertation a novel homogenization based multiscale modeling framework using semi-analytical micromechanics is presented to simulate the response of textile composites. The novelty of this approach lies in the three scale homogenization/localization framework bridging between the constituent (micro), the fiber tow scale (meso), weave scale (macro), and the global response. The multiscale framework, named Multiscale Generalized Method of Cells (MSGMC), continuously bridges between the micro to the global scale as opposed to approaches that are top-down and bottom-up. This framework is fully generalized and capable of modeling several different weave and braids without reformulation. Particular emphasis in this dissertation is placed on modeling the nonlinearity and failure of both polymer matrix and ceramic matrix composites.

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2011

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Mechanical shock behavior of environmentally-benign Pb-free solders

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The mechanical behavior of Pb-free solder alloys is important, since they must maintain mechanical integrity under thermomechanical fatigue, creep, and mechanical shock conditions. Mechanical shock, in particular, has become an increasing concern in the electronics industry, since electronic packages can

The mechanical behavior of Pb-free solder alloys is important, since they must maintain mechanical integrity under thermomechanical fatigue, creep, and mechanical shock conditions. Mechanical shock, in particular, has become an increasing concern in the electronics industry, since electronic packages can be subjected to mechanical shock by mishandling during manufacture or by accidental dropping. In this study, the mechanical shock behavior of Sn and Sn-Ag-Cu alloys was systematically analyzed over the strain rate range 10-3 - 30 s-1 in bulk samples, and over 10-3 - 12 s-1 on the single solder joint level. More importantly, the influences of solder microstructure and intermetallic compounds (IMC) on mechanical shock resistance were quantified. A thorough microstructural characterization of Sn-rich alloys was conducted using synchrotron x-ray computed tomography. The three-dimensional morphology and distribution of contiguous phases and precipitates was analyzed. A multiscale approach was utilized to characterize Sn-rich phases on the microscale with x-ray tomography and focused ion beam tomography to characterize nanoscale precipitates. A high strain rate servohydraulic test system was developed in conjunction with a modified tensile specimen geometry and a high speed camera for quantifying deformation. The effect of microstructure and applied strain rate on the local strain and strain rate distributions were quantified using digital image correlation. Necking behavior was analyzed using a novel mirror fixture, and the triaxial stresses associated with necking were corrected using a self-consistent method to obtain the true stress-true strain constitutive behavior. Fracture mechanisms were quantified as a function of strain rate. Finally, the relationship between solder microstructure and intermetallic compound layer thickness with the mechanical shock resistance of Sn-3.8Ag-0.7Cu solder joints was characterized. It was found that at low strain rates the dynamic solder joint strength was controlled by the solder microstructure, while at high strain rates it was controlled by the IMC layer. The influences of solder microstructure and IMC layer thickness were then isolated using extended reflow or isothermal aging treatments. It was found that at large IMC layer thicknesses the trend described above does not hold true. The fracture mechanisms associated with the dynamic solder joint strength regimes were analyzed.

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2012

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Multiscale modeling of heterogeneous material systems

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Damage detection in heterogeneous material systems is a complex problem and requires an in-depth understanding of the material characteristics and response under varying load and environmental conditions. A significant amount of research has been conducted in this field to enhance

Damage detection in heterogeneous material systems is a complex problem and requires an in-depth understanding of the material characteristics and response under varying load and environmental conditions. A significant amount of research has been conducted in this field to enhance the fidelity of damage assessment methodologies, using a wide range of sensors and detection techniques, for both metallic materials and composites. However, detecting damage at the microscale is not possible with commercially available sensors. A probable way to approach this problem is through accurate and efficient multiscale modeling techniques, which are capable of tracking damage initiation at the microscale and propagation across the length scales. The output from these models will provide an improved understanding of damage initiation; the knowledge can be used in conjunction with information from physical sensors to improve the size of detectable damage. In this research, effort has been dedicated to develop multiscale modeling approaches and associated damage criteria for the estimation of damage evolution across the relevant length scales. Important issues such as length and time scales, anisotropy and variability in material properties at the microscale, and response under mechanical and thermal loading are addressed. Two different material systems have been studied: metallic material and a novel stress-sensitive epoxy polymer.

For metallic material (Al 2024-T351), the methodology initiates at the microscale where extensive material characterization is conducted to capture the microstructural variability. A statistical volume element (SVE) model is constructed to represent the material properties. Geometric and crystallographic features including grain orientation, misorientation, size, shape, principal axis direction and aspect ratio are captured. This SVE model provides a computationally efficient alternative to traditional techniques using representative volume element (RVE) models while maintaining statistical accuracy. A physics based multiscale damage criterion is developed to simulate the fatigue crack initiation. The crack growth rate and probable directions are estimated simultaneously.

Mechanically sensitive materials that exhibit specific chemical reactions upon external loading are currently being investigated for self-sensing applications. The "smart" polymer modeled in this research consists of epoxy resin, hardener, and a stress-sensitive material called mechanophore The mechanophore activation is based on covalent bond-breaking induced by external stimuli; this feature can be used for material-level damage detections. In this work Tris-(Cinnamoyl oxymethyl)-Ethane (TCE) is used as the cyclobutane-based mechanophore (stress-sensitive) material in the polymer matrix. The TCE embedded polymers have shown promising results in early damage detection through mechanically induced fluorescence. A spring-bead based network model, which bridges nanoscale information to higher length scales, has been developed to model this material system. The material is partitioned into discrete mass beads which are linked using linear springs at the microscale. A series of MD simulations were performed to define the spring stiffness in the statistical network model. By integrating multiple spring-bead models a network model has been developed to represent the material properties at the mesoscale. The model captures the statistical distribution of crosslinking degree of the polymer to represent the heterogeneous material properties at the microscale. The developed multiscale methodology is computationally efficient and provides a possible means to bridge multiple length scales (from 10 nm in MD simulation to 10 mm in FE model) without significant loss of accuracy. Parametric studies have been conducted to investigate the influence of the crosslinking degree on the material behavior. The developed methodology has been used to evaluate damage evolution in the self-sensing polymer.

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2014

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Three dimensional characterization of microstructural effects on spall damage in shocked polycrystalline copper

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Shock loading is a complex phenomenon that can lead to failure mechanisms such as strain localization, void nucleation and growth, and eventually spall fracture. The length scale of damage with respect to that of the surrounding microstructure has proven to

Shock loading is a complex phenomenon that can lead to failure mechanisms such as strain localization, void nucleation and growth, and eventually spall fracture. The length scale of damage with respect to that of the surrounding microstructure has proven to be a key aspect in determining sites of failure initiation. Studying incipient stages of spall damage is of paramount importance to accurately determine initiation sites in the material microstructure where damage will nucleate and grow and to formulate continuum models that account for the variability of the damage process due to microstructural heterogeneity, which is the focus of this research. Shock loading experiments were conducted via flyer-plate impact tests for pressures of 2-6 GPa and strain rates of 105/s on copper polycrystals of varying thermomechanical processing conditions. Serial cross sectioning of recovered target disks was performed along with electron microscopy, electron backscattering diffraction (EBSD), focused ion beam (FIB) milling, and 3-D X-ray tomogrpahy (XRT) to gain 2-D and 3-D information on the spall plane and surrounding microstructure. Statistics on grain boundaries (GB) containing damage were obtained from 2-D data and GBs of misorientations 25° and 50° were found to have the highest probability to contain damage in as-received (AR), heat treated (HT), and fully recrystallized (FR) microstructures, while {111} Σ3 GBs were globally strong. The AR microstructure’s probability peak was the most pronounced indicating GB strength is the dominant factor for damage nucleation. 3-D XRT data was used to digitally render the spall planes of the AR, HT, and FR microstructures. From shape fitting the voids to ellipsoids, it was found that the AR microstructure contained greater than 55% intergranular damage, whereas the HT and FR microstructures contained predominantly transgranular and coalesced damage modes, respectively. 3-D reconstructions of large volume damage sites in shocked Cu multicrystals showed preference for damage nucleation at GBs between adjacent grains of a high Taylor factor mismatches as well as an angle between the shock direction and the GB physical normal of ~30°-45°. 3-D FIB sectioning of individual voids led to the discovery of uniform plastic zones ~25-50% the size of the void diameter and plastic deformation directions were characterized via local average misorientation maps. Incipient transgranular voids revealed from the sectioning process were present in grains of high Taylor factors along the shock direction, which is expected as materials with a low Taylor factor along the shock direction are susceptible to growth due their accomodation of plastic deformation. Fabrication of square waves using photolithography and chemical etching was developed to study the nature of plasticity at GBs away from the spall plane. Grains oriented close to <0 1 1> had half the residual amplitudes than grains oriented close to <0 0 1>.

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2015