Matching Items (10)
Filtering by
- Status: Published
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, 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
Description
As the use of engineered nanomaterials (ENMs) in consumer products becomes more common, the amount of ENMs entering wastewater treatment plants (WWTPs) increases. Investigating the fate of ENMs in WWTPs is critical for risk assessment and pollution control. The objectives of this dissertation were to (1) quantify and characterize titanium (Ti) in full-scale wastewater treatment plants, (2) quantify sorption of different ENMs to wastewater biomass in laboratory-scale batch reactors, (3) evaluate the use of a standard, soluble-pollutant sorption test method for quantifying ENM interaction with wastewater biomass, and (4) develop a mechanistic model of a biological wastewater treatment reactor to serve as the basis for modeling nanomaterial fate in WWTPs. Using titanium (Ti) as a model material for the fate of ENMs in WWTPs, Ti concentrations were measured in 10 municipal WWTPs. Ti concentrations in pant influent ranged from 181 to 3000 µg/L, and more than 96% of Ti was removed, with effluent Ti concentrations being less than 25 µg/L. Ti removed from wastewater accumulated in solids at concentrations ranging from 1 to 6 µg Ti/mg solids. Using transmission electron microscopy, spherical titanium oxide nanoparticles with diameters ranging from 4 to 30 nm were found in WWTP effluents, evidence that some nanoscale particles will pass through WWTPs and enter aquatic systems. Batch experiments were conducted to quantify sorption of different ENM types to activated sludge. Percentages of sorption to 400 mg TSS/L biomass ranged from about 10 to 90%, depending on the ENM material and functionalization. Natural organic matter, surfactants, and proteins had a stabilizing effect on most of the ENMs tested. The United States Environmental Protection Agency's standard sorption testing method (OPPTS 835.1110) used for soluble compounds was found to be inapplicable to ENMs, as freeze-dried activated sludge transforms ENMs into stable particles in suspension. In conjunction with experiments, we created a mechanistic model of the microbiological processes in membrane bioreactors to predict MBR, extended and modified this model to predict the fate of soluble micropollutants, and then discussed how the micropollutant fate model could be used to predict the fate of nanomaterials in wastewater treatment plants.
ContributorsKiser, Mehlika Ayla (Author) / Westerhoff, Paul K (Thesis advisor) / Rittmann, Bruce E. (Committee member) / Hristovski, Kiril D (Committee member) / Arizona State University (Publisher)
Created2011
Description
Interstitial impurity atoms can significantly alter the chemical and physical properties of the host material. Oxygen impurity in HCP titanium is known to have a considerable strengthening effect mainly through interactions with dislocations. To better understand such an effect, first the role of oxygen on various slip planes in titanium is examined using generalized stacking fault energies (GSFE) computed by the first principles calculations. It is shown that oxygen can significantly increase the energy barrier to dislocation motion on most of the studied slip planes. Then the Peierls-Nabbaro model is utilized in conjunction with the GSFE to estimate the Peierls stress ratios for different slip systems. Using such information along with a set of tension and compression experiments, the parameters of a continuum scale crystal plasticity model, namely CRSS values, are calibrated. Effect of oxygen content on the macroscopic stress-strain response is further investigated through experiments on oxygen-boosted samples at room temperature. It is demonstrated that the crystal plasticity model can very well capture the effect of oxygen content on the global response of the samples. It is also revealed that oxygen promotes the slip activity on the pyramidal planes.
The effect of oxygen impurity on titanium is further investigated under high cycle fatigue loading. For that purpose, a two-step hierarchical crystal plasticity for fatigue predictions is presented. Fatigue indicator parameter is used as the main driving force in an energy-based crack nucleation model. To calculate the FIPs, high-resolution full-field crystal plasticity simulations are carried out using a spectral solver. A nucleation model is proposed and calibrated by the fatigue experimental data for notched titanium samples with different oxygen contents and under two load ratios. Overall, it is shown that the presented approach is capable of predicting the high cycle fatigue nucleation time. Moreover, qualitative predictions of microstructurally small crack growth rates are provided. The multi-scale methodology presented here can be extended to other material systems to facilitate a better understanding of the fundamental deformation mechanisms, and to effectively implement such knowledge in mesoscale-macroscale investigations.
The effect of oxygen impurity on titanium is further investigated under high cycle fatigue loading. For that purpose, a two-step hierarchical crystal plasticity for fatigue predictions is presented. Fatigue indicator parameter is used as the main driving force in an energy-based crack nucleation model. To calculate the FIPs, high-resolution full-field crystal plasticity simulations are carried out using a spectral solver. A nucleation model is proposed and calibrated by the fatigue experimental data for notched titanium samples with different oxygen contents and under two load ratios. Overall, it is shown that the presented approach is capable of predicting the high cycle fatigue nucleation time. Moreover, qualitative predictions of microstructurally small crack growth rates are provided. The multi-scale methodology presented here can be extended to other material systems to facilitate a better understanding of the fundamental deformation mechanisms, and to effectively implement such knowledge in mesoscale-macroscale investigations.
ContributorsGholami Bazehhour, Benyamin (Author) / Solanki, Kiran N (Thesis advisor) / Liu, Yongming (Committee member) / Oswald, Jay J (Committee member) / Rajagopalan, Jagannathan (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2018
Description
New sol-gel routes based on peroxo complexes of early transition metals in a highly acidic medium were developed, to prepare metal oxide phosphates that feature structural protons. A sol-gel synthetic route was chosen because it allows atomic level mixing of precursors and lower heating temperatures, which are preferable in exploring metastable phases. Titanium and molybdenum sol-gel chemistries were the focus of the initial studies and the synthesis of Ti1-xMoxP2O7 (x = 0 – 0.5) and Mo1-yTiyP2O8-y (y = 0 – 0.4) type metal oxide phosphates were explored. For the synthesis of the metal oxide phosphates, hydrogen peroxide was employed to prepare the respective precursor solutions. The peroxide ligand suppressed the immediate precipitation of metal cations in aqueous medium, by coordinating to Ti4+ and Mo6+ ions, and produced a soft wet-gel following polycondensation. Phosphoric acid was used to acidify the reaction medium and to provide protons and phosphate ions as structural components. From this synthetic route, a series of Ti1-xMoxP2O7 (x = 0 – 0.5) and Mo1-yTiyP2O8-y (y = 0 – 0.4) crystalline compounds, with various degrees of purity, were synthesized. For x = 0 and y = 0, the crystalline compounds TiP2O7 and MoP2O8 were produced, respectively, after calcining at 600 °C.
In pursuit of new metastable molybdenum oxide phosphate compounds, peroxo-molybdenum precursor mixtures with different molar ratios were treated gently by low-temperature heating. After controlled drying in a lab oven, MoO2(H2O)(HPO4) crystals were obtained as a highly crystalline pure product instead of a gel. The dissolution of MoO2(H2O)(HPO4) in water and precipitation with a CsCl solution produced a new crystalline compound with a cubic unit cell (a = 11.8(2) Å). Further studies will lead to crystal structure determination and elucidation of the aqueous chemistry of MoO2(H2O)(HPO4).
In pursuit of new metastable molybdenum oxide phosphate compounds, peroxo-molybdenum precursor mixtures with different molar ratios were treated gently by low-temperature heating. After controlled drying in a lab oven, MoO2(H2O)(HPO4) crystals were obtained as a highly crystalline pure product instead of a gel. The dissolution of MoO2(H2O)(HPO4) in water and precipitation with a CsCl solution produced a new crystalline compound with a cubic unit cell (a = 11.8(2) Å). Further studies will lead to crystal structure determination and elucidation of the aqueous chemistry of MoO2(H2O)(HPO4).
ContributorsAbeysooriya, Shanika (Author) / Seo, Dong K (Thesis advisor) / Chan, Candace K. (Committee member) / Trovitch, Ryan J (Committee member) / Arizona State University (Publisher)
Created2018
Description
Widespread knowledge of fracture mechanics is mostly based on previous models that generalize crack growth in materials over several loading cycles. The objective of this project is to characterize crack growth that occurs in titanium alloys, specifically Grade 5 Ti-6Al-4V, at the sub-cycle scale, or within a single loading cycle. Using scanning electron microscopy (SEM), imaging analysis is performed to observe crack behavior at ten loading steps throughout the loading and unloading paths. Analysis involves measuring the incremental crack growth and crack tip opening displacement (CTOD) of specimens at loading ratios of 0.1, 0.3, and 0.5. This report defines the relationship between crack growth and the stress intensity factor, K, of the specimens, as well as the relationship between the R-ratio and stress opening level. The crack closure phenomena and effect of microcracks are discussed as they influence the crack growth behavior. This method has previously been used to characterize crack growth in Al 7075-T6. The results for Ti-6Al-4V are compared to these previous findings in order to strengthen conclusions about crack growth behavior.
ContributorsNazareno, Alyssa Noelle (Author) / Liu, Yongming (Thesis director) / Jiao, Yang (Committee member) / Mechanical and Aerospace Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2018-05
DescriptionThere is a growing market for lightweight firearm barrels. Currently this market is dominated by Aluminum and Carbon fiber barrels, however, Gunwright, LLC proposes an innovative new way to manufacture Titanium firearm barrels. This report offers insight into potential customers and existing competitors.
ContributorsKeberle, Katelyn Frances (Author) / Adams, Jim (Thesis director) / Newman, Nathan (Committee member) / Barrett, The Honors College (Contributor) / Materials Science and Engineering Program (Contributor)
Created2014-05
Description
The goal of this research is to compare the mechanical properties of CP-Ti and Ti-O and to understand the relationship between a material's microstructure and its response to fatigue. Titanium has been selected due to its desirable properties and applicability in several engineering fields. Both samples are polished and etched in order to visualize and characterize the microstructure and its features. The samples then undergo strain-controlled fatigue tests for several thousand cycles. Throughout testing, images of the samples are taken at zero and maximum load for DIC analysis. The DIC results can be used to study the local strains of the samples. The DIC analysis performed on the CP-Ti sample and presented in this study will be used to understand how the addition of oxygen in the Ti-O impacts fatigue response. The outcome of this research can be used to develop long-lasting, high strength materials.
ContributorsRiley, Erin Ashland (Author) / Solanki, Kiran (Thesis director) / Oswald, Jay (Committee member) / School of Art (Contributor) / Mechanical and Aerospace Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2016-05
Description
Titanium has been and continues to be a popular metal across any form of manufacturing and production because of its extremely favorable properties. In important circumstances, it finds itself outclassing many metals by being lighter and less dense than comparably strong metals like steel. Relative to other metals it has a noteworthy corrosion resistance as it is stable when it oxidizes, and due to the inert nature of the metal, it is famously hypoallergenic and as a result used in a great deal of aviation and medical fields, including being used to produce replacement joints, with the notable limitation of the material being its cost of manufacturing. Among the variants of the metal and alloys used, Ti6Al4V alloy is famous for being the most reliable and popular combination for electron beam manufacturing(EBM) as a method of additive manufacturing. <br/>Developed by the Swedish Arcam, AB, EBM is one of the more recent methods of additive manufacturing, and is notable for its lack of waste by combining most of the material into the intended product due to its precision. This method, much like the titanium it is used to print in this case, is limited mostly by time and value of production. <br/>For this thesis, nine different simulations of a dogbone model were generated and analyzed in Ansys APDL using finite element analysis at various temperature and print conditions to create a theoretical model based on experimentally produced values.
ContributorsKauffman, Jordan Michael (Author) / Ladani, Leila (Thesis director) / Razmi, Jafar (Committee member) / Mechanical and Aerospace Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2021-05
Description
Archean oxidative weathering reactions were likely important O2 sinks that delayed the oxygenation of Earth’s atmosphere, as well as sources of bio-essential trace metals such as Mo to the biosphere. However, the rates of these reactions are difficult to quantify experimentally at relevantly low concentrations of O2. With newly developed O2 sensors, weathering experiments were conducted to measure the rate of sulfide oxidation at Archean levels of O2, a level three orders of magnitude lower than previous experiments. The rate laws produced, combined with weathering models, indicate that crustal sulfide oxidation by O2 was possible even in a low O2 Archean atmosphere.
Given the experimental results, it is expected that crustal delivery of bio-essential trace metals (such as Mo) from sulfide weathering was active even prior to the oxygenation of Earth’s atmosphere. Mo is a key metal for biological N2 fixation and its ancient use is evidenced by N isotopes in ancient sedimentary rocks. However, it is typically thought that Mo was too low to be effectively bioavailable early in Earth’s history, given the low abundances of Mo found in ancient sediments. To reconcile these observations, a computational model was built that leverages isotopic constraints to calculate the range of seawater concentrations possible in ancient oceans. Under several scenarios, bioavailable concentrations of seawater Mo were attainable and compatible with the geologic record. These results imply that Mo may not have been limiting for early metabolisms.
Titanium (Ti) isotopes were recently proposed to trace the evolution of the ancient continental crust, and have the potential to trace the distribution of other trace metals during magmatic differentiation. However, significant work remains to understand fully Ti isotope fractionation during crust formation. To calibrate this proxy, I carried out the first direct measurement of mineral-melt fractionation factors for Ti isotopes in Kilauea Iki lava lake and built a multi-variate fractionation law for Ti isotopes during magmatic differentiation. This study allows more accurate forward-modeling of isotope fractionation during crust differentiation, which can now be paired with weathering models and ocean mass balance to further reconstruct the composition of Earth’s early continental crust, atmosphere, and oceans.
Given the experimental results, it is expected that crustal delivery of bio-essential trace metals (such as Mo) from sulfide weathering was active even prior to the oxygenation of Earth’s atmosphere. Mo is a key metal for biological N2 fixation and its ancient use is evidenced by N isotopes in ancient sedimentary rocks. However, it is typically thought that Mo was too low to be effectively bioavailable early in Earth’s history, given the low abundances of Mo found in ancient sediments. To reconcile these observations, a computational model was built that leverages isotopic constraints to calculate the range of seawater concentrations possible in ancient oceans. Under several scenarios, bioavailable concentrations of seawater Mo were attainable and compatible with the geologic record. These results imply that Mo may not have been limiting for early metabolisms.
Titanium (Ti) isotopes were recently proposed to trace the evolution of the ancient continental crust, and have the potential to trace the distribution of other trace metals during magmatic differentiation. However, significant work remains to understand fully Ti isotope fractionation during crust formation. To calibrate this proxy, I carried out the first direct measurement of mineral-melt fractionation factors for Ti isotopes in Kilauea Iki lava lake and built a multi-variate fractionation law for Ti isotopes during magmatic differentiation. This study allows more accurate forward-modeling of isotope fractionation during crust differentiation, which can now be paired with weathering models and ocean mass balance to further reconstruct the composition of Earth’s early continental crust, atmosphere, and oceans.
ContributorsJohnson, Aleisha (Author) / Anbar, Ariel D. (Thesis advisor) / Till, Christy (Committee member) / Hartnett, Hilairy (Committee member) / Romaniello, Stephen J. (Committee member) / Sharp, Thomas (Committee member) / Arizona State University (Publisher)
Created2020
Description
The lives of high-mass stars end with core-collapse supernovae, which distribute energy and chemical elements into the interstellar medium. This process is integral to the Galactic ecosystem, since stars and planets will form from the enriched interstellar medium. Since most supernovae are detected at intergalactic distances, opportunities to examine them in detail are rare. Computer simulations and observations of supernova remnants are frequently employed to study these events and their influence on the universe. I explore the topic of supernovae using a multi-pronged approach, beginning with an examination of the core-collapse supernova engine. The radioisotopes 44Ti and 56Ni, produced in the innermost ejecta, provide a probe of this central engine. Using a three-dimensional supernova simulation with nucleosynthesis post-processing, I examine the production of these isotopes and their thermodynamic histories. Since production of 44Ti is especially sensitive to the explosion conditions, insights can be gained by comparing the model with 44Ti observations from supernova remnant Cassiopeia A. Next, I consider supernova remnants as potential sources of high-energy neutrinos within the Milky Way galaxy. The developing field of neutrino astronomy has yet to identify the origins of the diffuse neutrino flux first detected by the IceCube Neutrino Observatory in 2013. In principle, high-energy Galactic sources like supernova remnants could contribute measurably to this flux. I also consider Galactic open clusters, environments which are rich in supernovae and other energetic phenomena. Statistical analysis finds no evidence of causal association between these objects and the IceCube neutrino events. I conclude with a series of asymmetric three-dimensional supernova models, presented as a comparative analysis of how supernova morphology affects nucleosynthetic yields. Both real supernovae and simulations frequently exhibit aspherical morphologies, but the detailed thermodynamic consequences and the ultimate effects on yields are poorly understood. The simulations include symmetric and bipolar explosion geometries for both 15- and 20-solar-mass progenitor stars. Across the spectrum of models, I show how small changes in the peak temperatures and densities experienced by ejecta can influence the production of notable isotopes such as 44Ti.
ContributorsVance, Gregory Scott (Author) / Young, Patrick (Thesis advisor) / Scannapieco, Evan (Committee member) / Lunardini, Cecilia (Committee member) / Windhorst, Rogier (Committee member) / Starrfield, Sumner (Committee member) / Arizona State University (Publisher)
Created2021