VTechWorks Repository :: Browsing by Author "Clark, David E."

Browsing by Author "Clark, David E."

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AFM surface force measurements between hydrophobized gold surfaces
Wang, Jialin (Virginia Tech, 2008-09-08)
In 1982, Israelachvili and Pashley reported the first measurements of a hitherto unknown attractive force between two mica surfaces hydrophobized in cetyltrimethylammonium bromide (CTAB) solutions. Follow-up experiments conducted by many investigators confirmed their results, while others suggested that the "hydrophobic force" is an artifact due to nanobubbles (or cavitation). Evidences for the latter included the discontinuities (or steps) in the force versus distance curves and the pancake-shaped nano-bubbles seen in atomic force microscopic (AFM) images. Recent measurements conducted in degassed water showed, however, smooth force versus distance curves, indicating that the hydrophobic force is not an artifact due to nanobubbles.1, 2 Still other investigators3, 4 suggested that the long-range attraction observed between hydrophobic surfaces is due to the correlation between the patches of adsorbed ionic surfactant and the patches of unoccupied surface. For this theory to work, it is necessary that the charged patches be laterally mobile to account for the strong attractive forces observed in experiment. In an effort to test this theory, AFM force measurements were conducted with gold substrates hydrophobized by self-assembly of alkanethiols and xanthates of different chain lengths. The results showed long-range attractions despite the fact that the hydrophobizing agents chemisorb on gold and, hence, the adsorption layer is immobile. When the gold surfaces were hydrophobized in a 1 Ã 10-3 M thiol-in-ethanol solution for an extended period of time, the force curves exhibited steps. These results indicate that the long-range attractions are caused by the coalescence of bubbles, as was also reported by Ederth.5 The steps disappeared, however, when the species adsorbed on top of the chemisorbed monolayer were removed by solvent washing, or when the gold substrates were hydrophobized in a 1 Ã 10-5 M solution for a relatively short period of time. AFM force measurements were also conducted between gold substrates coated with short-chain thiols and xanthates to obtain hydrophobic surfaces with water contact angles (ï ±) of less than 90o. Long-range attractions were still observed despite the fact that cavitation is thermodynamically not possible. Having shown that hydrophobic force is not due to coalescence of pre-existing bubbles, cavitation, or correlation of charged patches, the next set of force measurements was conducted in ethanol-water mixtures. The attractive forces became weaker and shorter-ranged than in pure water and pure ethanol. According to the Derjaguin's approximation6, an attractive force arises from the decrease in the excess free energy (ï §f) of the thin film between two hydrophobic surfaces.7 Thus, the stronger hydrophobic forces observed in pure water and pure ethanol can be attributed to the stronger cohesive energy of the liquid due to stronger H-bonding. Further, the increase in hydrophobic force with decreasing separation between two hydrophobic surfaces indicates that the H-bonded structure becomes stronger in the vicinity of hydrophobic surfaces. The force measurements conducted at different temperatures in the range of 10-40C showed that the hydrophobic attraction between macroscopic surfaces causes a decrease in film entropy (Sf), which confirms that the hydrophobic force is due to the structuring of water in the thin film between two hydrophobic surfaces. The results showed also that the hydrophobic interaction entails a reduction in the excess film enthalpy (Hf), which may be associated with the formation of partial (or full) clathrates formed in the vicinity of hydrophobic surfaces. The presence of the clathrates is supported by the recent finding that the density of water in the vicinity of hydrophobic surfaces is lower than in the bulk.8
Analysis of Strength Variation in Glass Due to Ion Exchange
Kulp, Andrew Brooks (Virginia Tech, 2012-05-21)
The main goal of this project was to compare the changes in statistical variation and Weibull characteristics of the strength of glass rods as modified by heat treatment with and without an ion exchange bath. Several sample groups of 30 sodium borosilicate glass rod specimens were heat treated at various temperatures in air and in a potassium nitrate salt bath to induce an ion exchange process. All samples were then tested to failure in 4-point bending to assess the resulting Modulus of Rupture (MOR). Statistical analysis techniques and Weibull analysis were used to study the variations which occur within and between strength distributions of each sample group. A smaller sampling of test groups was subjected to fractographic analysis to study the effect of ion exchange on fracture features. The data shows that the ion exchange process caused a statistically significant increase in the strength of the glass rods. Samples which were heat treated do not show any significant changes in average strength. The fractographic analysis suggests that no changes in fracture morphology occurred as a result of ion exchange process, and that the critical flaw size population was not significantly different.
Atomistic Molecular Dynamics Studies of Grain Boundary Structure and Deformation Response in Metallic Nanostructures
Smith, Laura Anne Patrick (Virginia Tech, 2014-05-06)
The research reported in this dissertation focuses on the response of grain boundaries in polycrystalline metallic nanostructures to applied strain using molecular dynamics simulations and empirical interatomic force laws. The specific goals of the work include establishing how local grain boundary structure affects deformation behavior through the quantitative estimation of various plasticity mechanisms, such as dislocation emission and grain boundary sliding. The effects of strain rate and temperature on the plastic deformation process were also investigated. To achieve this, molecular dynamics simulations were performed on both thin-film and quasi-2D virtual samples constructed using a Voronoi tessellation technique. The samples were subjected to virtual mechanical testing using uniaxial strain at strain rates ranging from 105s-1 to 109s-1. Seven different interatomic embedded atom method potentials were used in this work. The model potentials describe different metals with fcc or bcc crystal structures. The model was validated against experimental results from studying the tensile deformation of irradiated austenitic stainless steels performed by collaborators at the University of Michigan. The results from the model validation include a novel technique for detecting strain localization through adherence of gold nanoparticles to the surface of an experimental sample prior to deformation. Similar trends with respect to intergranular crack initiation were observed between the model and the experiments. Simulations of deformation in the virtual samples revealed for the first time that equilibrium grain boundary structures can be non-planar for model potentials representing fcc materials with low stacking fault energy. Non-planar grain boundary features promote dislocation as deformation mechanisms, and hinder grain boundary sliding. This dissertation also reports the effects of temperature and strain rate on deformation behavior and correlates specific deformation mechanisms that originate from grain boundaries with controlling material properties, deformation temperature and strain rate.
Crush Strength Analysis of Hollow Glass Microspheres
Dillinger, Benjamin Eugene (Virginia Tech, 2016-09-21)
Porous Wall Hollow Glass Microspheres (PWHGMs) were developed by the Savannah River National Laboratory. What makes these microspheres unique is the interconnected porosity spread throughout their wall allowing various materials to travel from the surface to the hollow interior. With their characteristic porosity, the PWHGMs are a great tool for encapsulating or filtrating different materials. Unfortunately, there is little information available on the mechanical properties of PWHGMs. The main goal of this research was to develop a method to crush individual microspheres and statistically analyze the results. One objective towards completing this goal was to measure the microsphere diameter distribution. Microsphere diameter is a major factor affecting strength as well as the Weibull parameters. Two different methods, microscopy counting and laser light scattering, used in the research yielded similar distributions. The main objective of this research was to analyze the crush strength of individual microspheres. Using nanoindentation, data were collected to analyze the crush strength of PWHGMs in uniaxial compression. Nanoindentation data were used to analyze how the strength of the PWHGMs changes through the different stages of production and at different diameter ranges. Data for 3M commercial microspheres were compared to ARC microspheres. Most data were analyzed using a statistical technique known as the two parameter Weibull analysis. The data indicated that the strength generally decreased as the microsphere diameter increased. Scattering in the data was nearly the same across all sample sets tested. Results indicated that the PWHGMs were weaker than the ARC hollow glass microspheres (HGMs). This is primarily due to the addition of wall porosity in the PWHGM.
Crystallization of Lithium Disilicate Glass Using Variable Frequency Microwave Processing
Mahmoud, Morsi Mohamed (Virginia Tech, 2007-04-24)
The lithium disilicate (LS2) glass system provides the basis for a large number of useful glass-ceramic products. Microwave processing of materials such as glass-ceramics offers unique benefits over conventional processing techniques. Variable frequency microwave (VFM) processing is an advanced processing technique developed to overcome the hot spot and the arcing problems in microwave processing. In general, two main questions are addressed in this dissertation: 1. How does microwave energy couple with a ceramic material to create heat? and, 2. Is there a "microwave effect" and if so what are the possible explanations for the existence of that effect? The results of the present study show that VFM processing was successfully used to crystallize LS2 glass at a frequency other than 2.45 GHz and without the aid of other forms of energy (hybrid heating). Crystallization of LS2 glass using VFM heating occurred in a significantly shorter time and at a lower temperature as compared to conventional heating. Furthermore, the crystallization mechanism of LS2 glass in VFM heating was not exactly the same as in conventional heating. Although LS2 crystal phase (Orthorhombic Ccc2) was developed in the VFM crystallized samples as well as in the conventionally crystallized samples as x-ray diffraction (XRD) confirmed, the structural units of SiO4 tetrahedra (Q species) in the VFM crystallized samples were slightly different than the ones in conventionally crystallized samples as the Raman spectroscopy revealed. Moreover, the observed reduction in the crystallization time and apparent temperature in addition to the different crystallization mechanism observed in the VFM process both provided experimental evidence to support the presence of the microwave effect in the LS2 crystallization process. Also, the molecular orbital model was successfully used to predict the microwave absorption in LS2 glass and glass-ceramic. This model was consistent with experiments and indicated that microwave-material interactions were highly dependent on the structure of the material. Finally, a correlation between the Fourier transform infrared reflectance spectroscopy (FTIRRS) peak intensities and the volume fraction of crystals in partially crystallized LS2 glass samples was established.
Development of a Plasma Spray Process Monitoring System through Aeroacoustic Signal Analysis
Blair, Taylor K. (Virginia Tech, 2016-05-09)
Plasma spray coatings are vital to the capabilities of jet engines. They allow engines to operate at combustion temperatures that would otherwise melt the superalloy components. Coatings tighten clearance between rotating components, increasing engine compression. They prevent chemical attack and physical erosion. Plasma spray coatings are imperative to the durability and efficient operation of the modern jet engine. In this application coating material property variation has a significant cost. In addition to the variation inherent in the process, some of the biggest contributors to coating property variation have been traced to spray gun nozzle wear and powder feed variation[3, 4]. Presented here are multiple methods utilizing flow induced acoustic signals to quantify noise parameters, measure component wear, diagnose the plasma spray process and detect coating property deviation. Methods have been developed for offline and online analysis of components in addition to online process analysis. These include characterization of nozzle wear by throat roughness measurements and nozzle casting, offline detection of nozzle wear by attenuation of discrete tone generation and broadband signal variation, and offline measurement of powder port wear by jet screech frequency variation. Online methods include pre-ignition nozzle degree of wear measurement by discrete frequency changes; online parameter change detection, process deviation detection with potential source identification, as well as variation in coating property detection by broadband acoustic signal changes. Offline methods allow for 100% accurate new nozzle manufacturer identification. By the same test nozzle wear state can be predicted with over 95% accuracy with the potential for a degree of wear determination. Internal diameter changes of less than 10 microns can similarly be detected. Analysis of online plasma spray acoustic signals as described here can distinguish nozzle state and powder feed variation with over 90% accuracy. The capabilities developed here will aid in plasma spray process variation detection and contribute to identifying the source of this variation. This will improve coating quality and consistency, reduce failures, lower operational costs and ultimately make jet engines more economical, safer, and more fuel efficient with significant environmental and financial cost reduction.
Development of Lithium Disilicate Microstructure Graded Glass-Ceramic
Lindsay, Marianne Rose (Virginia Tech, 2012-05-21)
The goal of this research was to create a microstructure graded glass-ceramic and investigate the resulting properties as a function of crystallization processing. The desired glass-ceramic was a lithium disilicate material that has a crystallization gradient across the sample, leading to functionally graded properties as a result of the microstructure gradient. Samples were prepared by melting and pouring glass at 1400°C, annealing at 400°C for 48 hours, and nucleating at 480°C for 2 hours. To ensure that crystallization would not occur homogeneously throughout the sample, a temperature gradient was imposed during crystallization. Samples were crystallized on a self-constructed resistance wire furnace that was open to air. Several crystallization processing parameters were tested, including high temperature for a short time and low temperature for a long time. Samples were ground and polished to 0.25 microns before characterization methods were performed. Scanning electron microscopy (SEM) showed the microstructure transition across the sample cross section, with crystals present on the crystalline side and only nuclei present on the glassy side. Raman spectroscopy showed a transformation of the characteristic spectra across the sample cross section, with defined, high-intensity peaks on the crystalline side and broad, low-intensity peaks on the glassy side. Microhardness showed a slight transition in hardness values across the sample cross section, however the variability was too great to draw any conclusions. The characterization methods showed that the desired material was created and the resulting properties were a function of the crystallization processing parameters.
The Effect of Microwave Energy on Sintering
Thridandapani, Raghunath Rao (Virginia Tech, 2011-04-01)
Spent Nuclear Fuel (SNF) is a by-product of existing nuclear reactors; SNF consists of long-lived radioactive actinides which have an average half-life of several thousand years (e.g. Plutonium-239 with a half-life of 24,000 years, and Americium-243 with a half-life of 7,360 years). Several multinational organizations are making an attempt to extract the energetic value out of these nuclear stockpiles in order to minimize the risk of nuclear proliferation and reduce waste volume. The Inert Matrix Fuel (IMF) concept is being considered as an option to reuse the radioactive actinides present in spent nuclear fuel by means of a transmutation process. Due to the volatile nature of these radioactive actinides, it is expected that the high-temperature conventional processing of IMFs will result in a significant loss of material. This study investigates microwave sintering of inert matrix material (excluding actinide fuel) as an alternative route to conventional processing. It was observed that microwave sintering showed a reduction of 300°C in temperature required for full densification when compared to conventional sintering. The reduction in sintering temperatures did not show any significant variation in the resulting properties (hardness and grain size). While these results satisfy the need for the application, it is important to understand why microwaves enhance the sintering phenomena. It is speculated (by many researchers) that the electric field associated with microwave energy is enhancing flux leading to accelerated densification during microwave sintering. This study has observed a decrease in the activation energy (for sintering 8YZ) with the increase in the magnitude of the applied electric field.
The Effect of Microwaves on Aqueous Corrosion of Glass
Lynch, Matthew (Virginia Tech, 2006-07-24)
Glass corrodes in aqueous environments. The corrosion process is well-understood for many circumstances involving long periods of time at room temperature as well as processes that involve conventional heating, but the effect of microwave energy on glass corrosion has never been fully investigated. It was suspected that microwaves may alter or accelerate the aqueous corrosion processes that occur in glass which contribute to migration into foods or other materials. Lithium disilicate (Li2O-2SiO2) and commercial soda-lime glass were corroded using both conventional and microwave heating in this study. The results did not clearly show substantial differences in corrosion under the test conditions, but leave open the possibility of an altered mechanism in some circumstances. These findings suggest the need for testing at a lower microwave frequency, specifically 2.45 GHz.
Experimental and Theoretical Study of Microwave Heating of Thermal Runaway Materials
Wu, Xiaofeng (Virginia Tech, 2002-12-18)
There is growing interest in the use of microwaves to process materials. The main application of microwave processing of materials is in heating. The most important characteristic of microwave heating is {\it volumetric} heating, which is quite different from conventional heating where the heat must diffuse in from the surface of the material. Volumetric heating means that materials can absorb microwave energy directly and internally and convert it to heat. It is this characteristic that leads to advantages such as rapid, controlled, selective, and uniform heating. However, some problems hinder the widespread use of microwave energy. One of these problems is called thermal runaway, which is a type of thermal instability due to the interaction between the electromagnetic waves and materials. As thermal runaway occurs, the temperature of the heated material rises uncontrollably. The normal consequence of thermal runaway is the damage of the processed materials. The origins of thermal runaway are different under different processing conditions. When processing ceramic materials, thermal runaway is mainly due to the positive temperature dependence of dielectric loss of the material. These materials absorb more microwave energy as they are being heated. The most plausible explanation of this phenomenon is the so-called "S-curve" theory. However, prior to this work, no direct experimental evidence has been published to verify this theory. In this dissertation, we report the direct experimental evidence of the so-called "S-curve" by heating thermal runaway materials in a microwave resonant cavity applicator. A complete discussion of how the experimental results were achieved is presented. From the experimental results, we find that by the use of the cavity effects thermal runaway can be controlled. To explain the experimental findings, a theoretical model based on equivalent circuit theory is developed. Also, a coupled heat transfer and electromagnetic field model is developed to simulate the heating process. Both models give reasonably good comparison with our experimental results. Finally, a method to control thermal runaway is described.
Fabrication and Characterization of Superconducting Core Fibers with Fused Silica Cladding
Liang, Yongxuan (Virginia Tech, 2014-01-29)
Since the discovery of superconductivity, its fantastic properties have fascinated the scientific community. The discovery of high critical temperature (Tc) superconducting compositions further inspires the wide applications of superconductors with relatively inexpensive liquid nitrogen cooling. Recently, the integration of superconductivity and optical waveguides has put forward the potential for ultrasensitive, ultra-fast and ultralow noise light detectors. However, simple and cost effective superconductor designs and fabrication processes are still required to enable wide implementation. The objective of this research was to study the fabrication of the superconductor core fibers with a fused silica cladding via the melt-draw approach, as well as develop appropriate characterization techniques to describe the fibers produced. In addition, a further objective was to determine the cooling efficiency of ordered holes around a superconductor core and construction of a one dimensional (1-D) single-phase steady state model to predict the heat transfer during cryogenic liquid transfer inside glass tube. In this thesis, both Pb and YBCO superconductor core fibers with fused silica cladding have been demonstrated. The fibers were fabricated via the melt-draw technique and maintained overall diameters ranging from 200-900 μm and core diameters of 100-800 μm. Surface morphology, chemical composition, interface effect, and superconductivity were further investigated. Surface morphology analysis confirmed that the Pb and YBCO core fibers possessed good circularity and clean interfaces between the core and cladding. Both the Pb and YBCO cores were relatively dense after the melt-draw process. The melt-draw process avoided contamination during fabrication as indicated by the composition analysis. Limited PbO was examined on the Pb core surface but further action will be required to detect the source of oxygen. The YBCO core maintained a stoichiometric ratio comparable to the superconducting phase even after the melt forming process. The elemental mapping showed that limited cross-diffusion occurred between the Pb core and fused silica cladding. Conversely significantly more elemental cross interaction between the core and cladding was noted for the YBCO core fiber. Superconductivity of the Pb core was verified by a custom designed four-probe technique in liquid helium. The YBCO core was also confirmed to be superconductive after heat treatment with O₂ present. The feasibility of efficient cooling by the holey glass tubes was confirmed. A 1-D single-phase steady state model was constructed to evaluate the heat transfer mechanism. The experimental results are in reasonable agreement to the theoretical calculation.
Formation And Growth Mechanisms of a High Temperature Interfacial Layer Between Al and TiO2
Payyapilly, Jairaj Joseph (Virginia Tech, 2008-11-19)
The product of interaction between Al and TiO2 at elevated temperature has a wide range of applications in refractory, structural and electronics industries (refractory tiles, tank armor, fuel cells, and microelectronic devices). This research attempts to understand the extent of interaction between Al and TiO2 when the reactant surfaces are in contact at elevated temperature and normal atmospheric pressure. The interfacial region between the reactant compounds is examined using analytical techniques; and the formation of TiAl as the interfacial compound is described. The thermodynamics of the Al – Ti – O system is explained as it relates to the particular conditions for the Al – TiO2 reaction research. Thermodynamic principles have been used to demonstrate that the formation of TiAl is favored instead of other TixAly compounds for the set of conditions outlined in this thesis. A study of the mechanism of interactions in the interfacial region can help towards being able to determine the reaction kinetics that lead to the control of microstructure and thus an improvement in the material performance. An appropriate model that describes the formation of TiAl at the interface is described in this study. The formation of TiAl at the interface is a result of the reduction reaction between TiO2 and Al. The O released during the reduction of TiO2 has been investigated and demonstrated to partly remain dissolved in TiAl at the interfacial region. Some O reacts with Al as well to form crystalline Al2O3 in the interfacial layer.
Freeze Casting of Aqueous PAA-Stabilized Carbon Nanotube-Al2O3 Suspensions
Kessler, Christopher S. (Virginia Tech, 2006-07-07)
Freeze casting is a colloidal processing technique that shows great promise for development of nanostructured materials. A ceramic nanopowder is dispersed with a polymer in water, under carefully controlled pH. The suspension is cast into a suitable mold and frozen, then de-molded and exposed to a vacuum to sublimate and remove the water. Polymer adsorption and rheology were studied to optimize and characterize a colloidal suspension of a 38 nm Al2O3 powder. The dispersant, dispersant amount, pH and solids loading were examined to determine the best conditions for freeze casting. Based on adsorption and viscosity data, optimal conditions for freeze casting were found with Poly(acrylic acid) (PAA) dispersant, at 2.00 wt% (of Al2O3), pH of 9.5, and a solids loading of 40 vol%. Carbon nanotubes (CNTs) were added to that suspension in increments of 0.14, 0.28, 0.53, 1.30 and 2.60 vol%. The viscosity increased dramatically upon addition of 1.30 vol% CNTs. The colloidal CNT-Al2O3 suspension was successfully freeze cast and the microstructure showed a very smooth fracture surface. It was determined that upon resting, the suspension undergoes a physical change which must be completed to obtain advantageous microstructure. Freeze cast Al2O3 discs with and without CNTs were measured using a concentric ring test, with strengths on the order of one MPa. The freeze cast sample was successfully debinded, but the heating profile attempted was not effective in obtaining full density.
Influences of Reaction Parameters on the Product of a Geothermite Reaction: A Multi-Component Oxidation-Reduction Reaction Study
Faierson, Eric J. (Virginia Tech, 2009-04-29)
This study investigated an oxidation-reduction reaction involving a mixture of minerals, glass, and aluminum that exhibited thermite-type reaction behavior. Thermite reactions are a class of Self-propagating High-temperature Synthesis (SHS) reactions. Chemical reactions between raw minerals and a reducing agent, which exhibit thermite-type reaction behavior, are termed geothermite reactions by the author. Geothermite reactions have the potential for use in In-Situ Resource Utilization (ISRU) applications on the Earth, the Moon, Mars, and beyond. A geothermite reaction was shown to occur between two particle size distributions of lunar regolith simulant. Regolith simulant is a naturally occurring mixture of minerals and glass mined from a volcanic ash deposit. The chemical composition of the simulant is similar to actual lunar regolith found on the Moon. The product of the reaction was a ceramic-composite material. The effect of reactant stoichiometry, regolith simulant particle size, and reaction environment on phase formation, microstructure, and compressive strength of the reaction product was investigated. Reaction environments used in this study included a standard atmosphere and a vacuum environment of 0.600 Torr. In addition, the energy required to initiate each reaction using various reaction parameters was measured. X-ray diffraction (XRD) analysis of reaction products synthesized in a standard atmosphere and in vacuum typically indicated the presence of the chemical species: silicon, corundum (Î± -Al₂O₃), spinel (MgAl₂O₄), and grossite (CaAl₄O₇). Many additional chemical species were present; their occurrence depended on reaction parameters used during synthesis. Diffraction peaks were observed for phases of aluminum nitride within all reaction products formed in a standard atmosphere. Scanning Electron Microscopy (SEM) showed the presence of whisker networks throughout the microstructure for all reactions conducted in a standard atmosphere. Energy Dispersive Spectroscopy (EDS) indicated the presence of aluminum and nitrogen within many of the whiskers. It was hypothesized that many of the whisker networks were composed of phases of aluminum nitride. No whisker networks were observed in the vacuum synthesized reaction products. Maximum mean compressive strengths were found to be ~ 18 MPa and occurred in the coarse particle size distribution of simulant using the smallest quantity of aluminum. Reactant mixtures using a coarse particle size distribution of regolith simulant were found to require substantially more energy to initiate the reaction than the simulant with the fine particle size distribution.
Investigation of Static and Dynamic Reaction Mechanisms at Interfaces and Surfaces Using Density Functional Theory and Kinetic Monte Carlo Simulations
Danielson, Thomas Lee (Virginia Tech, 2016-05-27)
The following dissertation is divided into two parts. Part I deals with the modeling of helium trapping at oxide-iron interfaces in nanostructured ferritic alloys (NFAs) using density functional theory (DFT). The modelling that has been performed serves to increase the knowledge and understanding of the theory underlying the prevention of helium embrittlement in materials. Although the focus is for nuclear reactor materials, the theory can be applied to any material that may be in an environment where helium embrittlement is of concern. In addition to an improved theoretical understanding of helium embrittlement, the following DFT models will provide valuable thermodynamic and kinetic information. This information can be utilized in the development of large-scale models (such as kinetic Monte Carlo simulations) of the microstructural evolution of reactor components. Accurate modelling is an essential tool for the development of new reactor materials, as experiments for components can span decades for the lifetime of the reactor. Part II of this dissertation deals with the development, and use of, kinetic Monte Carlo (KMC) simulations for improved efficiency in investigating catalytic chemical reactions on surfaces. An essential technique for the predictive development and discovery of catalysts relies on modelling of large-scale chemical reactions. This requires multi-scale modelling where a common sequence of techniques would require parameterization obtained from DFT, simulation of the chemical reactions for millions of conditions using KMC (requiring millions of separate simulations), and finally simulation of the large scale reactor environment using computational fluid dynamics. The tools that have been developed will aid in the predictive discovery, development and modelling of catalysts through the use of KMC simulations. The algorithms that have been developed are versatile and thus, they can be applied to nearly any KMC simulation that would seek to overcome similar challenges as those posed by investigating catalysis (such as the need for millions of simulations, long simulation time and large discrepancies in transition probabilities).
Ionizing Radiation Resistance of Random Hole Optical Fiber for Nuclear Instrumentation and Control Applications
Alfeeli, Bassam (Virginia Tech, 2009-05-04)
Random hole optical fibers (RHOF) offer advantages over other types of microstructured optical fibers (MOFs). They are inexpensive and easy-to-make when compared to the high cost of ordered hole MOFs. They also have unique characteristics since they contain open and closed holes. The open holes contain ambient air under normal conditions and the closed holes contain residual gases from the fabrication process at certain pressure. The objective of this research work was to investigate the radiation resistance of Random Hole Optical Fibers (RHOF) for possible use as both sensing element and data transmission medium in nuclear reactor instrumentation and control applications. This work is motivated by the demand for efficient, cost effective, and safe operation of nuclear power plants, which accounts for more than 14% of the world's electricity production. This work has studied the effect of gamma irradiation on RHOF fibers by comparing their performance to that of standard solid telecommunication fibers and commercially available specialty solid fiber designed to be radiations hardened fiber. The fibers were evaluated at different absorbed dose levels: 12 mGy(Si), 350 mGy(Si), and 7200 Gy(Si) by measuring their radiation induced absorption (RIA) on-line. In the low dose test, the maximum RIA measured in untreated RHOF was approximately 8 dB while the RIA in the untreated MMF fibers reached a maximum at about 28 dB. In the high dose test, the maximum RIA measured in untreated RHOF was 36 dB while RIA in the methanol washed RHOF was only 9 dB. RHOF also demonstrated superior radiation damage recovery time over all of the other fibers tested. Based on the experimental evaluations, it was deduced that RHOFs used in this work are resistant to gamma radiation. and recover from radiation damage at a faster rate compared to other fibers tested. The radiation induced absorption (RIA) at the 1550 nm window in the RHOF fibers could be attributed to the OH absorption band tail. However, the existence of other mechanisms responsible for RIA is also postulated. Some of these mechanisms include bulk and surface defects which are related to the fabrication process and the influence of the gases confined within the RHOF microstructure. Gamma radiation resistance of RHOFs can be attributed to the lack of dopants and also possibly the inherent OH and nitrogen content. The behavior of thermally annealed RHOF and their fast recovery is in favor of this hypothesis.
Life Cycle Analysis of a Ceramic Three-Way Catalytic Converter
Belcastro, Elizabeth Lynn (Virginia Tech, 2012-04-23)
The life cycle analysis compares the environmental impacts of catalytic converters and the effects of not using these devices. To environmentally evaluate the catalytic converter, the emissions during extraction, processing, use of the product are considered. All relevant materials and energy supplies are evaluated for the catalytic converter. The goal of this life cycle is to compare the pollutants of a car with and without a catalytic converter. Pollutants examined are carbon monoxide (CO), carbon dioxide (CO2), hydrocarbons (HC), and nitrogen oxides (NOx). The main finding is that even considering materials and processing, a catalytic converter decreases the CO, HC and NOx pollutant emissions. The CO2 emissions are increased with a catalytic converter, but this increase is small relative to the overall CO2 emissions. The majority of catalytic converter pollutants are caused by the use phase, not extraction or processing. The life cycle analysis indicates that a catalytic converter decreases damage to human health by almost half, and the ecosystem quality damage is decreased by more than half. There is no damage to resources without a converter, as there are no materials or energy required; the damages with a converter are so small that they are not a significant factor. Overall, catalytic converters can be seen as worthwhile environmental products when considering short term effects like human health effects of smog, which are their design intent. If broader environmental perspectives that include climate change are considered, then the benefits depend on the weighting of these different environmental impacts.
Magnetoelectric (ME) composites and functional devices based on ME effect
Gao, Junqi (Virginia Tech, 2013-06-03)
Magnetoelectric (ME) effect, a cross-coupling effect between magnetic and electric orders, has stimulated lots of investigations due to the potential for applications as multifunctional devices. In this thesis, I have investigated and optimized the ME effect in Metglas/piezo-fibers ME composites with a multi-push pull configuration. Moreover, I have also proposed several devices based on such composites. In this thesis, several methods for ME composites optimization have been investigated. (i) the ME coefficients can be enhanced greatly by using single crystal fibers with high piezoelectric properties; (ii) the influence of volume ratio between Metglas and piezo-fibers on ME coefficients has been studied both experimentally and theoretically. Modulating the volume ratio can increase the ME coefficient greatly; and (iii) the annealing process can change the properties of Metglas, which can enhance the ME response as well. Moreover, one differential structure for ME composites has been proposed, which can reject the external vibration noise by a factor of 10 to 20 dB. This differential structure may allow for practical applications of such sensors in real-world environments. Based on optimized ME composites, two types of AC magnetic sensor have been developed. The objective is to develop one alternative type of magnetic sensor with low noise, low cost and room-temperature operation; that makes the sensor competitive with the commercially available magnetic sensor, such as Fluxgate, GMR, SQUID, etc. Conventional passive sensors have been fully investigated, including the design of sensor working at specific frequency range, sensitivity, noise density characterization, etc. Furthermore, the extremely low frequency (< 10-3 Hz) magnetic sensor has undergone a redesign of the charge amplifier circuit. Additionally, the noise model has been established to simulate the noise density for this device which can predict the noise floor precisely. Based on theoretical noise analysis, the noise floor can be eliminated greatly. Moreover, another active magnetic senor based on nonlinear ME voltage coefficient is also developed. Such sensor is not required for external DC bias that can help the sensor for sensor arrays application. Inspired by the bio-behaviors in nature, the geomagnetic sensor is designed for sensing geomagnetic fields; it is also potentially used for positioning systems based on the geomagnetic field. In this section, some works for DC sensor optimization have been performed, including the different piezo-fibers, driving frequency and magnetic flux concentration. Meanwhile, the lock-in circuit is designed for the magnetic sensor to replace of the commercial instruments. Finally, the man-portable multi-axial geomagnetic sensor has been developed which has the highest resolution of 10 nT for DC magnetic field. Based on the geomagnetic sensor, some demonstrations have been finished, such as orientation monitor, magnetic field mapping, and geomagnetic sensing. Other devices have been also developed besides the magnetic sensor: (i) magnetic energy harvesters are developed under the resonant frequency condition. Especially, one 60 Hz magnetic harvester is designed which can harvester the magnetic energy source generated by instruments; and (ii) frequency multiplication tuned by geomagnetic field is investigated which potentially can be used for frequency multiplier or geomagnetic guidance devices.
Microstructural Engineering of Titanium-Cellulose Nanocrystals Alloys via Mechanical Alloying and Powder Processing
Angle, Jonathan Willis (Virginia Tech, 2018-11-05)
Titanium been used industrially for nearly a century. Ever since it was first reduced to its elemental form, concerted efforts have been made to improve the material and to reduce the cost of production. In this thesis, titanium is mechanically alloyed with cellulose nanocrystals followed by powder consolidation and sintering to form a solid titanium metal matrix composite. Cellulose nanocrystals (CNCs) were chosen as the particle reinforcement as they are a widely abundant and natural material. Additionally, the nanocrystals can be derived from waste materials such as pistachio shells. This offers a unique advantage to act as a green process to enhance the mechanical properties of the titanium as well as to reduce to cost of production. Vibrational milling using a SPEX 8000M mill was used to mechanically alloy titanium powder with varying concentrations of CNCs. Additionally, the milling time was varied. This process showed that varying the concentrations of CNCs between 0.5% - 2% by weight did not noticeably alter the microstructural or mechanical properties of the materials. Conversely, changing the milling time from 0.5 hours to 5 hours proved to greatly alter the microstructural and mechanical properties of the titanium matrix metal composites. Further increasing the milling time to 10 and 25 hours caused the materials to become exceedingly brittle thus, the majority of experiments focused on samples milled between 0.5 hours and 5 hours. The hardness values for the Ti-1%CNC materials increased from 325-450-600-800 for the samples milled for 0.5, 1, 2, and 5 hours respectively. The other concentrations used were found to yield similar values and trends. SEM micrographs showed that small precipitates had formed within the grains except materials milled at 5 hours, which showed the production of very coarse particles at the grain boundaries. Similarly, an attrition mill was used to mechanically alloy titanium with varying CNC concentrations. Milling time was also varied. The powders were consolidated, sintered and characterized. It was found that increasing CNC content at low milling times caused a reduction in hardness. The X-ray diffractograms also showed a trend in that the diffraction patterns shifted to the lower angle with increasing CNC concentration, thereby suggesting that the increase in CNC content facilitated the removal of oxygen atoms housed within the interstitial sites. The oxygen was observed to diffuse and precipitate platelet titanium dioxide particles. These particles were found to be located within the titanium grains and coarsened with milling time. Generally, increasing the milling time to 15 hours was found precipitate particles at the grain boundaries as well as to excessively dissolve oxygen into the titanium lattice leading to embrittlement. The materials milled for 5 hours showed the best increase in strength while maintaining good ductility.
Nanopore/Nanotube Pattern Formation through Focused Ion Beam Guided Anodization
Tian, Zhipeng (Virginia Tech, 2010-12-01)
Anodization is a kind of method that can produce oxide layer in a large area and on flexible shaped metals. In some specific conditions, anodic oxide layers exhibit interesting nanopore/nanotube structures. In this work, focused ion beam patterning method is introduced to general anodization, aiming to make highly ordered anodic porous alumina and titania nanotubes. Focused ion beam guided porous anodic alumina is carried out by pre-designing hexagonal and square guiding patterns with different interpore distances on well electropolished Al foil before anodization. After anodization, the guiding interpore distance is found to affect the new pores' locations and shapes. Two important elements, electrical field and mechanical stress, are discussed for the development of the guiding pores and the generation of new pores. Based on the proposed pore growth mechanism, novel patterns, non-spherical pores, and large patterns across the grain boundaries are successfully produced. The research on focused ion beam guided anodic titania nanotubes begins with surface polishing. The influence of four polishing conditions, as-received, chemically polished, mechanically polished, and electropolished samples, are investigated. A polished smooth sample provides a desired surface for focused ion beam guided anodization. Hexagonal guiding patterns with different interpore distances are created on Ti surface. Ordered nanotube arrays are produced, and the structure of the anodized guiding pattern is identified.

Browsing by Author "Clark, David E."

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