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Description
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,

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.
ContributorsBhatia, Mehul Anoopkumar (Author) / Solanki, Kiran N (Thesis advisor) / Peralta, Pedro (Committee member) / Jiang, Hanqing (Committee member) / Neithalath, Narayanan (Committee member) / Rajagopalan, Jagannathan (Committee member) / Arizona State University (Publisher)
Created2014
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Description
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.

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>.
ContributorsBrown, Andrew (Author) / Peralta, Pedro (Committee member) / Mignolet, Marc (Committee member) / Sieradzki, Karl (Committee member) / Solanki, Kiran (Committee member) / Jiang, Hanqing (Committee member) / Arizona State University (Publisher)
Created2015
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Description
Fission products in nuclear fuel pellets can affect fuel performance as they change the fuel chemistry and structure. The behavior of the fission products and their release mechanisms are important to the operation of a power reactor. Research has shown that fission product release can occur through grain boundary (GB)

Fission products in nuclear fuel pellets can affect fuel performance as they change the fuel chemistry and structure. The behavior of the fission products and their release mechanisms are important to the operation of a power reactor. Research has shown that fission product release can occur through grain boundary (GB) at low burnups. Early fission gas release models, which assumed spherical grains with no effect of GB diffusion, did not capture the early stage of the release behavior well. In order to understand the phenomenon at low burnup and how it leads to the later release mechanism, a microstructurally explicit model is needed. This dissertation conducted finite element simulations of the transport behavior using 3-D microstructurally explicit models. It looks into the effects of GB character, with emphases on conditions that can lead to enhanced effective diffusion. Moreover, the relationship between temperature and fission product transport is coupled to reflect the high temperature environment.

The modeling work began with 3-D microstructure reconstruction for three uranium oxide samples with different oxygen stoichiometry: UO2.00 UO2.06 and UO2.14. The 3-D models were created based on the real microstructure of depleted UO2 samples characterized by Electron Backscattering Diffraction (EBSD) combined with serial sectioning. Mathematical equations on fission gas diffusion and heat conduction were studied and derived to simulate the fission gas transport under GB effect. Verification models showed that 2-D elements can be used to model GBs to reduce the number of elements. The effect of each variable, including fuel stoichiometry, temperature, GB diffusion, triple junction diffusion and GB thermal resistance, is verified, and they are coupled in multi-physics simulations to study the transport of fission gas at different radial location of a fuel pellet. It was demonstrated that the microstructural model can be used to incorporate the effect of different physics to study fission gas transport. The results suggested that the GB effect is the most significant at the edge of fuel pellet where the temperature is the lowest. In the high temperature region, the increase in bulk diffusivity due to excess oxygen diminished the effect of GB diffusion.
ContributorsLim, Harn Chyi (Author) / Peralta, Pedro (Thesis advisor) / Jiang, Hanqing (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2014
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Description
The United States Department of Energy (DOE) has always held the safety and reliability of the nation's nuclear reactor fleet as a top priority. Continual improvements and advancements in nuclear fuels have been instrumental in maximizing energy generation from nuclear power plants and minimizing waste. One aspect of the DOE

The United States Department of Energy (DOE) has always held the safety and reliability of the nation's nuclear reactor fleet as a top priority. Continual improvements and advancements in nuclear fuels have been instrumental in maximizing energy generation from nuclear power plants and minimizing waste. One aspect of the DOE Fuel Cycle Research and Development Advanced Fuels Campaign is to improve the mechanical properties of uranium dioxide (UO2) for nuclear fuel applications.

In an effort to improve the performance of UO2, by increasing the fracture toughness and ductility, small quantities of oxide materials have been added to samples to act as dopants. The different dopants used in this study are: titanium dioxide, yttrium oxide, aluminum oxide, silicon dioxide, and chromium oxide. The effects of the individual dopants and some dopant combinations on the microstructure and mechanical properties are determined using indentation fracture experiments in tandem with scanning electron microscopy. Indentation fracture experiments are carried out at room temperature and at temperatures between 450 °C and 1160 °C.

The results of this work find that doping with aluminosilicate produces the largest favorable change in the mechanical properties of UO2. This sample exhibits an increase in fracture toughness at room temperature without showing a change in yield strength at elevated temperatures. The results also show that doping with Al2O3 and TiO2 produce stronger samples and it is hypothesized that this is a result of the sample containing dopant-rich secondary phase particles.
ContributorsMcDonald, Robert (Author) / Peralta, Pedro (Thesis advisor) / Rajagopalan, Jagannathan (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2014
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Description
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,

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.
ContributorsIzadi, Ehsan (Author) / Rajagopalan, Jagannathan (Thesis advisor) / Peralta, Pedro (Committee member) / Chawla, Nikhilesh (Committee member) / Solanki, Kiran (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2017
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Description
The use of solar energy to produce power has increased substantially in the past few decades. In an attempt to provide uninterrupted solar power, production plants may find themselves having to operate the systems at temperatures higher than the operational capacity of the materials used in many of their components,

The use of solar energy to produce power has increased substantially in the past few decades. In an attempt to provide uninterrupted solar power, production plants may find themselves having to operate the systems at temperatures higher than the operational capacity of the materials used in many of their components, which affects the microstructural and mechanical properties of those materials. Failures in components that have been exposed to these excessive temperatures have been observed during operations in the turbine used by AORA Solar Ltd. A particular component of interest was made of a material similar to the Ni-based superalloy Inconel 718 (IN 718), which was observed to have damage that is believed to have been initiated by Foreign Object Damage (FOD) and worsened by the high temperatures in the turbine. The potential links among the observed failure, FOD and the high temperatures of operation are investigated in this study.

IN718 is a precipitation hardened nickel superalloy with resistance to oxidation and ability to withstand high stresses over a wide range of temperatures. Several studies have been conducted to understand IN 718 tensile and fatigue properties at elevated temperatures (600- 950°C). However, this study focuses on understanding the behavior of IN718 with FOD induced by a stream of 50 μm Alumina particles at a velocity of 200 m/s. under high cycle fatigue at an elevated temperature of 1050 °C. Tensile tests were conducted for both as-received and heat treated (1050 °C in air for 8hrs) samples at room and high temperature. Fatigue tests were performed at heat treated samples at 1050 °C for samples with and without ablation. The test conditions were as similar as possible to the conditions in the AORA turbine. The results of the study provide an insight into tensile properties, fatigue properties and FOD. The results indicated a reduction in fatigue life for the samples with ablation damage, where crack nucleation occurred either at the edge or inside the ablation region and multisite cracking was observed under far field stresses that were the same than for pristine samples, which showed single cracks. Fracture surfaces indicate intergranular fracture, with the presence of secondary cracks and a lack of typical fatigue features, e.g., beach marks which was attributed to environmental effects and creep.
ContributorsShenoy, Sneha (Author) / Peralta, Pedro (Thesis advisor) / Solanki, Kiran (Committee member) / Sieradzki, Karl (Committee member) / Arizona State University (Publisher)
Created2017
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Description
The stability of nanocrystalline microstructural features allows structural materials to be synthesized and tested in ways that have heretofore been pursued only on a limited basis, especially under dynamic loading combined with temperature effects. Thus, a recently developed, stable nanocrystalline alloy is analyzed here for quasi-static (<100 s-1) and dynamic

The stability of nanocrystalline microstructural features allows structural materials to be synthesized and tested in ways that have heretofore been pursued only on a limited basis, especially under dynamic loading combined with temperature effects. Thus, a recently developed, stable nanocrystalline alloy is analyzed here for quasi-static (<100 s-1) and dynamic loading (103 to 104 s-1) under uniaxial compression and tension at multiple temperatures ranging from 298-1073 K. After mechanical tests, microstructures are analyzed and possible deformation mechanisms are proposed. Following this, strain and strain rate history effects on mechanical behavior are analyzed using a combination of quasi-static and dynamic strain rate Bauschinger testing. The stable nanocrystalline material is found to exhibit limited flow stress increase with increasing strain rate as compared to that of both pure, coarse grained and nanocrystalline Cu. Further, the material microstructural features, which includes Ta nano-dispersions, is seen to pin dislocation at quasi-static strain rates, but the deformation becomes dominated by twin nucleation at high strain rates. These twins are pinned from further growth past nucleation by the Ta nano-dispersions. Testing of thermal and load history effects on the mechanical behavior reveals that when thermal energy is increased beyond 200 °C, an upturn in flow stress is present at strain rates below 104 s-1. However, in this study, this simple assumption, established 50-years ago, is shown to break-down when the average grain size and microstructural length-scale is decreased and stabilized below 100nm. This divergent strain-rate behavior is attributed to a unique microstructure that alters slip-processes and their interactions with phonons; thus enabling materials response with a constant flow-stress even at extreme conditions. Hence, the present study provides a pathway for designing and synthesizing a new-level of tough and high-energy absorbing materials.
ContributorsTurnage, Scott Andrew (Author) / Solanki, Kiran N (Thesis advisor) / Rajagopalan, Jagannathan (Committee member) / Peralta, Pedro (Committee member) / Darling, Kristopher A (Committee member) / Mignolet, Marc (Committee member) / Arizona State University (Publisher)
Created2017
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Description
Shock loading produces a compressive stress pulse with steep gradients in density, temperature, and pressure that are also often modeled as discontinuities. When a material is subject to these dynamic (shock) loading conditions, fracture and deformation patterns due to spall damage can arise. Spallation is a dynamic material failure that

Shock loading produces a compressive stress pulse with steep gradients in density, temperature, and pressure that are also often modeled as discontinuities. When a material is subject to these dynamic (shock) loading conditions, fracture and deformation patterns due to spall damage can arise. Spallation is a dynamic material failure that is caused by the nucleation, growth, and coalescence of voids, with possible ejection of the surface of the material. Intrinsic defects, such as grain boundaries are the preferred initiation sites of spall damage in high purity materials. The focus of this research is to study the phenomena that cause void nucleation and growth at a particular grain boundary (GB), chosen to maximize spall damage localization.

Bicrystal samples were shock loaded using flyer-plates via light gas gun and direct laser ablation. Stress, pulse duration, and crystal orientation along the shock direction were varied for a fixed boundary misorientation to determine thresholds for void nucleation and coalescence as functions of these parameters. Pressures for gas gun experiments ranged from 2 to 5 GPa, while pressures for laser ablation experiments varied from 17 to 25 GPa. Samples were soft recovered to perform damage characterization using electron backscattering diffraction (EBSD) and Scanning Electron Microscopy (SEM). Results showed a 14% difference in the thresholds for void nucleation and coalescence between samples with different orientations along the shock direction, which were affected by pulse duration and stress level. Fractography on boundaries with strong damage localization showed many small voids, indicating they experience rapid nucleation, causing early coalescence. Composition analysis was also performed to determine the effect of impurities on damage evolution. Results showed that higher levels of impurities led to more damage. ABAQUS/Explicit models were developed to simulate flyer-plate impact and void growth with the same crystal orientations and experimental conditions. Results are able to match the damage seen in each grain of the target experimentally. The Taylor Factor mismatch at the boundary can also be observed in the model with the higher Taylor Factor grain exhibiting more damage.
ContributorsFortin, Elizabeth Victoria (Author) / Peralta, Pedro (Thesis advisor) / Mignolet, Marc (Committee member) / Loomis, Eric (Committee member) / Oswald, Jay (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2020
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Description
Traditionally nanoporous gold is created by selective dissolution of silver or copper from a binary silver-gold or copper-gold alloy. These alloys serve as prototypical model systems for a phenomenon referred to as stress-corrosion cracking. Stress-corrosion cracking is the brittle failure of a normally ductile material occurring in a

Traditionally nanoporous gold is created by selective dissolution of silver or copper from a binary silver-gold or copper-gold alloy. These alloys serve as prototypical model systems for a phenomenon referred to as stress-corrosion cracking. Stress-corrosion cracking is the brittle failure of a normally ductile material occurring in a corrosive environment under a tensile stress. Silver-gold can experience this type of brittle fracture for a range of compositions. The corrosion process in this alloy results in a bicontinuous nanoscale morphology composed of gold-rich ligaments and voids often referred to as nanoporous gold. Experiments have shown that monolithic nanoporous gold can sustain high speed cracks which can then be injected into parent-phase alloy. This work compares nanoporous gold created from ordered and disordered copper-gold using digital image analysis and electron backscatter diffraction. Nanoporous gold from both disordered copper-gold and silver-gold, and ordered copper-gold show that grain orientation and shape remain largely unchanged by the dealloying process. Comparing the morphology of the nanoporous gold from ordered and disordered copper-gold with digital image analysis, minimal differences are found between the two and it is concluded that they are not statistically significant. This reveals the robust nature of nanoporous gold morphology against small variations in surface diffusion and parent-phase crystal structure.
Then the corrosion penetration down the grain boundary is compared to the depth of crack injections in polycrystal silver-gold. Based on statistical comparison, the crack-injections penetrate into the parent-phase grain boundary beyond the corrosion-induced porosity. To compare crack injections to stress-corrosion cracking, single crystal silver-gold samples are employed. Due to the cleavage-like nature of the fracture surfaces, electron backscatter diffraction is possible and employed to compare the crystallography of stress-corrosion crack surfaces and crack-injection surfaces. From the crystallographic similarities of these fracture surfaces, it is concluded that stress-corrosion can occur via a series of crack-injection events. This relationship between crack injections and stress corrosion cracking is further examined using electrochemical data from polycrystal silver-gold samples during stress-corrosion cracking. The results support the idea that crack injection is a mechanism for stress-corrosion cracking.
ContributorsKarasz, Erin (Author) / Sieradzki, Karl (Thesis advisor) / Chawla, Nikhilesh (Committee member) / Peralta, Pedro (Committee member) / Rajagopalan, Jagannathan (Committee member) / Arizona State University (Publisher)
Created2020
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Description
Nanocrystalline (NC) materials are of great interest to researchers due to their multitude of properties such as exceptional strength and radiation resistance owing to their high fraction of grain boundaries that act as defect sinks for radiation-induced defects, provided they are microstructurally stable. In this dissertation, radiation effects in microstructurally

Nanocrystalline (NC) materials are of great interest to researchers due to their multitude of properties such as exceptional strength and radiation resistance owing to their high fraction of grain boundaries that act as defect sinks for radiation-induced defects, provided they are microstructurally stable. In this dissertation, radiation effects in microstructurally stable bulk NC copper (Cu)- tantalum (Ta) alloys engineered with uniformly dispersed Ta nano-precipitates are systematically probed. Towards this, both ex-situ and in-situ irradiations using heavy (self) ion, helium ion, and concurrent dual ion beams (He+Au) followed by isochronal annealing inside TEM were utilized to understand radiation tolerance and underlying mechanisms of microstructure evolution in stable NC alloys. With systematic self-ion irradiation, the high density of tantalum nanoclusters in Cu-10at.%Ta were observed to act as stable sinks in suppressing radiation hardening, in addition to stabilizing the grain boundaries; while the large incoherent precipitates experienced ballistic mixing and dissolution at high doses. Interestingly, the alloy exhibited a microstructure self-healing mechanism, where with a moderate thermal input, this dissolved tantalum eventually re-precipitated, thus replenishing the sink density. The high stability of these tantalum nanoclusters is attributed to the high positive enthalpy of mixing of tantalum in copper which also acted as a critical driving force against atomic mixing to facilitate re-precipitation of tantalum nanoclusters. Furthermore, these nanoclusters proved to be effective trapping sites for helium, thus sequestering helium into isolated small bubbles and aid in increasing the overall swelling threshold of the alloy. The alloy was then compositionally optimized to reduce the density of large incoherent precipitates without compromising on the grain size and nanocluster density (Cu-3at.%Ta) which resulted in a consistent and more promising response to high dose self-ion irradiation. In-situ helium and dual beam irradiation coupled with isochronal annealing till 723 K, also revealed a comparable microstructural stability and enhanced ability of Cu-3Ta in controlling bubble growth and suppressing swelling compared to Cu-10Ta indicating a promising improvement in radiation tolerance in the optimized composition. Overall, this work helps advancing the current understanding of radiation tolerance in stable nanocrystalline alloys and aid developing design strategies for engineering radiation tolerant materials with stable interfaces.
ContributorsSrinivasan, Soundarya (Author) / Solanki, Kiran (Thesis advisor) / Peralta, Pedro (Committee member) / Alford, Terry (Committee member) / Darling, Kristopher (Committee member) / Arizona State University (Publisher)
Created2021