Materials Science and Engineering Commons^™

Electrochemical And Surface Compositional Studies On Uranium Dioxide, Mayuri Razdan

Electronic Thesis and Dissertation Repository

This thesis describes electrochemical and surface compositional studies performed on a number of simulated nuclear fuel (SIMFUEL) materials under conditions relevant to permanent disposal of spent nuclear fuel in a geologic repository. This is important since a number of critical issues have been identified in the event of waste container failure. The research performed was mainly focused in three areas: (i) the influence of low pH on the surface chemistry of UO₂, since acidity could develop within corrosion product deposits and flaws in the fuel; (ii) the combined influence of dissolved H₂ and H₂O_{2 …}

Applying Computational Methods To Interpret Experimental Results In Tribology And Enantioselective Catalysis, Michael Garvey

Theses and Dissertations

Computational methods are rapidly becoming a mainstay in the field of chemistry. Advances in computational methods (both theory and implementation), increasing availability of computational resources and the advancement of parallel computing are some of the major forces driving this trend.

It is now possible to perform density functional theory (DFT) calculations with chemical accuracy for model systems that can be interrogated experimentally. This allows computational methods to supplement or complement experimental methods. There are even cases where DFT calculations can give insight into processes and interactions that cannot be interrogated directly by current experimental methods.

This work presents several examples …

Monodentate, Bidentate And Photocrosslinkable Thiol Ligands For Improving Aqueous Biocompatible Quantum Dots, Hiroko Takeuchi

Graduate Theses and Dissertations

Water-soluble Quantum Dots (QDs) are highly sensitive fluorescent probes that are often used to study biological species. One of the most common ways to render QDs water-soluble for such applications is to apply hydrophilic thiolated ligands to the QD surface. However, these ligands are labile and can be easily exchanged on the QD surface, which can severely limit their application. As one way to overcome this limitation while maintaining a small colloidal size of QDs, we developed a method to stabilize hydrophilic thiolated ligands on the surface of QDs through the formation of a crosslinked shell using a photocrosslinking approach. …

Response Of Plasma Facing Components In Tokamaks Due To Intense Energy Deposition Using Particle-In-Cell(Pic) Methods, Filippo Genco

Open Access Dissertations

Damage to plasma-facing components (PFC) due to various plasma instabilities is still a major concern for the successful development of fusion energy and represents a significant research obstacle in the community. It is of great importance to fully understand the behavior and lifetime expectancy of PFC under both low energy cycles during normal events and highly energetic events as disruptions, Edge-Localized Modes (ELM), Vertical Displacement Events (VDE), and Run-away electron (RE). The consequences of these high energetic dumps with energy fluxes ranging from 10 MJ/m2 up to 200 MJ/m2 applied in very short periods (0.1 to 5 ms) can be …

Modeling The Atomic And Electronic Structure Of Metal-Metal, Metal-Semiconductor And Semiconductor-Oxide Interfaces, Ganesh Krishna Hegde

Open Access Dissertations

The continuous downward scaling of electronic devices has renewed attention on the importance of the role of material interfaces in the functioning of key components in electronic technology in recent times. It has also brought into focus the utility of

atomistic modeling in providing insights from a materials design perspective. In this thesis, a combination of Semi Empirical Tight-Binding (TB), first-principles Density

Functional Theory and Reactive Molecular Dynamics (MD) modeling is used to study aspects of the electronic and atomic structure of three such 'canonical' material interfaces - Metal-Metal, Metal-Semiconductor and Semiconductor oxide interfaces.

An important contribution of this thesis …

The Effect Of Composition On The Linear And Nonlinear Mechanical Properties Of Particulate Filled Elastomers, Oluwaseyi Ogebule

Open Access Dissertations

Engineering elastomers are materials capable of undergoing large deformation upon load application and recovering upon load removal. From car tires to building vibration isolator systems, elastomers are the most versatile of engineering materials. The inclusion of particulate fillers into elastomers enhances their mechanical properties (modulus, tensile strength, toughness, tear resistance, etc) thereby extending their applicability to more demanding functions. The automotive, healthcare, construction, adhesives and consumer products are some of the many industries that produce finished goods containing elastomeric parts.

Despite the various concepts on reinforcement in filled elastomers, a complete understanding of their linear viscoelastic properties and the nonlinear …

Utilizing Electron Microscopy And Spectroscopy Methods To Understand Water Structure And Water Doping, Lior Miller

Open Access Dissertations

Water is the second most common element in the universe and the most studied material on earth. Most of the studies concerning water are from the fields of chemistry and biology. Hence, the structure of water molecules and short range order and interactions are well characterized and understood. However, the collective arrangement of water molecules and the long range order are still missing. Understanding of this long range order in water is needed, as it is the key to many water activities.

To fill this gap, this study utilizes a new direct method for characterization of water in the vapor …

Applicability Of Continuum Fracture Mechanics In Atomistic Systems, Shao-Huan Cheng

Open Access Dissertations

By quantitating the amplitude of the unbounded stress, the continuum fracture mechanics defines the stress intensity factor K to characterize the stress and displacement fields in the vicinity of the crack tip, thereby developing the relation between the stress singularity and surface energy (energy release rate G). This G-K relation, assigning physical meaning to the stress intensity factor, makes these two fracture parameters widely used in predicting the onset of crack propagation. However, due to the discrete nature of the atomistic structures without stress singularity, there might be discrepancy between the failure prediction and the reality of nanostructured materials. Defining …

Synthesis And Optimization Of Vo₂ Thin Films For Phase Transition Applications By Atomic Layer Deposition And Rf Magnetron Sputtering, Madhavi Tangirala

Electrical & Computer Engineering Theses & Dissertations

Among many Vanadium oxides and suboxides, VO₂ has received considerable attention due to its remarkable metal-insulator transition (MIT) or semiconductor-metal transition (SMT) behavior, a reversible change in its electrical and optical properties that occurs due to a phase transition near a temperature of 68°C. Electrically, the resistivity of VO₂ can be changed as large as 4-5 orders of magnitude. Optically, the transmittance drops dramatically above the transition temperature in the metallic state where the VO₂ film becomes highly reflective in the infrared region. All these properties result in structural phase transformation from a low temperature monoclinic to …

Growth Of Zno Thin Films On Polar Oxide Surfaces By Atomic Layer Deposition, Kallol Pradhan

Theses and Dissertations

Polar heterointerfaces of MgO(111) and the II-VI semiconductor ZnO are of technological interest for transparent conducting electrode applications. Growth and structure of thin films on polar surfaces can be different than on non-polar surfaces due to the large surface energy of polar surfaces. We have grown ZnO on unreconstructed MgO(111)-(1x1)-OH terminated and reconstructed MgO(111)-(√3x√3)R30° polar oxide surfaces using atomic layer deposition. A homemade UHV-interfaced viscous-flow atomic layer deposition (ALD) reactor with in-situ quartz crystal monitor was used to grow ZnO thin films on the MgO(111) substrates. Surface morphology studies revealed that the surface roughness increases with ZnO film thickness and …

3d Modeling And Design Optimization Of Rod Shaped Ionic Polymer Metal Composite Actuator, Siul A. Ruiz

UNLV Theses, Dissertations, Professional Papers, and Capstones

Ionic polymer-metal composites (IPMCs) are some of the most well-known electro-active polymers. This is due to their large deformation provided a relatively low voltage source. IPMCs have been acknowledged as a potential candidate for biomedical applications such as cardiac catheters and surgical probes; however, there is still no existing mass manufacturing of IPMCs. This study intends to provide a theoretical framework which could be used to design practical purpose IPMCs depending on the end users interest.

This study begins by investigating methodologies used to develop quantify the physical actuation of an IPMC in 3-dimensional space. This approach is taken in …

Influence Of Microstructure On The Propagation Of Fatigue Cracks In Inconel 617, Benjiman Michael Albiston

Boise State University Theses and Dissertations

Inconel 617 is a candidate material for use in the intermediate heat exchanger of the Next Generation Nuclear Plant. Because of the high temperatures and the fluctuations in stress and temperature, the fatigue behavior of the material is important to understand. The goal of this study was to determine the influences of the microstructure during fatigue crack propagation. For this investigation, Inconel 617 compact tension samples, fatigue tested by Julian Benz at the Idaho National Laboratory, were obtained. The testing conditions included two environments at 650 °C (lab air and impure-He) and varied testing parameters including: loading waveform (triangular, trapezoidal), …

Field Emission Studies Toward Improving The Performance Of Dc High Voltage Photoelectron Guns, Mahzad Bastaninejad

Mechanical & Aerospace Engineering Theses & Dissertations

Field emission is the main mechanism that prevents DC high voltage photoemission electron guns from operating at the very high bias voltages required to produce low emittance beams. Gas conditioning is shown to eliminate field emission from cathode electrodes used inside DC high voltage photoelectron guns. Measurements and simulation results indicate that gas conditioning eliminates field emission from cathode electrodes via two mechanisms: sputtering and implantation, with the benefits of implantation reversed by heating the electrode. The field emission characteristics of 5 stainless steel electrodes varied significantly upon the initial application of voltage but improved to nearly the same level …

Improving The Stability Of High And Low Bandgap Polymers Organic Photovoltaic Devices Using A Solution Based Titanium Sub-Oxide Interfacial Layer, Kurniawan Foe

Electrical & Computer Engineering Theses & Dissertations

The improvement in device efficiency has brought organic photovoltaic (OPV) devices closer to commercial viability, highlighting the importance of studying the lifetime and stability of OPV devices. At present, the lifetime and stability of OPV devices is much shorter and poor mainly caused by oxygen, moisture, and light resulting in the oxidation on low work function electrodes and the degradation of the morphology of the photoactive layer. To improve the lifetime and stability of the OPV devices, we used newly developed low bandgap polymer, PCDTBT, as the electron acceptor material and a solution based titanium sub-oxide (TiOx) interfacial layer inserted …

Stress Analysis Of Ramberg-Osgood And Hollomon 1-D Axial Rods, Ronald J. Giardina Jr

University of New Orleans Theses and Dissertations

In this paper we present novel analytic and finite element solutions to 1-D straight rods made of Ramberg-Osgood and Hollomon type materials. These material models are studied because they are a more accurate representation of the material properties of certain metals used often in manufacturing than the simpler composite linear types of stress/strain models. Here, various types of loads are considered and solutions are compared against some linear models. It is shown that the nonlinear models do have manageable solutions, which produce important differences in the results - attributes which suggest that these models should take a more prominent place …

Novel Bimetallic Plasmonic Nanomaterials, Ritesh Sachan

Doctoral Dissertations

Plasmonic nanomaterials have attracted a lot of attention recently due to their application in various fields such as chemical and biological sensing, catalysis, energy harvesting and optical devices. However, there is a need to address several outstanding issues with these materials, including cost-effective synthesis, tunability in plasmonic characteristics, and long term stability. In this thesis, we have focused on bimetallic nanoparticles (NPs) of Ag and Co due to their immiscibility as well as their individual properties. First, a pulsed laser induced dewetting route was used to synthesize Ag-Co bimetallic plasmonic NPs. An synthesis parameter space was derived to show the …

Femtosecond Laser Patterned Templates And Imprinted Polymer Structures, Deepak Rajput

Doctoral Dissertations

Femtosecond laser machining is a direct-write lithography technique by which user-defined patterns are efficiently and rapidly generated at the surface or within the bulk of transparent materials. When femtosecond laser machining is performed with tightly focused amplified pulses in single-pulse mode, transparent substrates like fused silica can be surface patterned with high aspect ratio (>10:1) and deep (>10 μm) nanoholes. The main objective behind this dissertation is to develop single-pulse amplified femtosecond laser machining into a novel technique for the production of fused silica templates with user-defined patterns made of high aspect ratio nanoholes. The size of the …

Probing Bonding And Dynamics At Heterogeneous Adsorbate/Graphene Interfaces, Eric Charles Mattson

Theses and Dissertations

Graphene-based materials are becoming an astoundingly promising choice for many relevant technological and environmental applications. Deriving graphene from the reduction of graphene oxide (GO) is becoming a popular and inexpensive route toward the synthesis of these materials. While the desired product from GO reduction is pristine graphene, defects and residual oxygen functional groups inherited from the parent GO render reduced graphene oxide (RGO) distinct from graphene. In this work, the structure and bonding for GO and RGO is investigated to the end of a working understanding of the composition and properties of these materials. In situ selected area electron diffraction …

Strategic Electronic Property Control Of Self-Assembling Pyrazine-Acenes, Lacie Brownell

UNLV Theses, Dissertations, Professional Papers, and Capstones

Control of electronic properties in organic semiconductor materials is essential for electro-optical applications such as field-effect transistors, light-emitting diodes, and photovoltaic devices. This work is focused on two systems that highlight different approaches for the manipulation of electronic properties: (I) the development of electron-deficient (n-type) materials by selective lowering of E_LUMO and (II) low energy gap materials by controlling both E_LUMO and E_HOMO

To specifically lower E_LUMO, a pyrazine-acene π-platform was extended using electron-withdrawing moieties. These include: pyridine, pyrazine, and benzothiadiazole (system I). From the base pyrazine-acene, the most significant change in E_LUMO of …

Compositional And Structural Analysis Of Nitrogen Incorporated And Ion Implanted Diamond Thin Films, Elias James Garratt

Dissertations

Significant progress in area of nano-structured thin film systems has taken place in recent decades. In particular, diamond thin film systems are being widely studied for their wear resistant, optical and electronic properties. Of the various methods researchers use to modify the structure of such films, three techniques in particular are of interest due to their versatility: modification of the growth atmosphere, growth on metalized substrates, providing an interfacial layer, and modification through post-growth ion implantation. The aim of this study is to investigate the effects each has to the structure and composition of elements. Different techniques are applied in …

Carbon Nitride And Conjugated Polymer Composite Materials, Josh Byers

Electronic Thesis and Dissertation Repository

The semiconductor and photovoltaic properties of carbon nitride (CNx) thin films prepared using a reactive magnetron sputtering technique were investigated both individually and as composites with the organic conjugated polymers polybithiophene (PBT) and poly(3-hextlthiophene) (P3HT). At low nitrogen content, the film structure was dominated by graphitic sp² percolation networks, whereas at higher nitrogen contents CNx films started to demonstrate semiconductor properties, as evidenced by the occurrence of photoconductivity and the development of a space charge region. When CNx was deposited onto a PBT substrate, it was found to function as an acceptor material improving the photocurrent generation both in …

An Investigation Of Waste Glass-Based Geopolymers Supplemented With Alumina, Mary U. Christiansen

Dissertations, Master's Theses and Master's Reports - Open

An increased consideration of sustainability throughout society has resulted in a surge of research investigating sustainable alternatives to existing construction materials. A new binder system, called a geopolymer, is being investigated to supplement ordinary portland cement (OPC) concrete, which has come under scrutiny because of the CO2 emissions inherent in its production.

Geopolymers are produced from the alkali activation of a powdered aluminosilicate source by an alkaline solution, which results in a dense three-dimensional matrix of tetrahedrally linked aluminosilicates. Geopolymers have shown great potential as a building construction material, offering similar mechanical and durability properties to OPC. Additionally, geopolymers have …

Parametric Study Of Reaxff Simulation Parameters For Molecular Dynamics Modeling Of Reactive Carbon Gases, Benjamin David Jensen

Dissertations, Master's Theses and Master's Reports - Open

Abstract

Green Diesel Production Via Catalytic Hydrogenation/Decarboxylation Of Triglycerides And Fatty Acids Of Vegetable Oil And Brown Grease, Elvan Sari

Wayne State University Dissertations

Increase in the petroleum prices, projected increases in the world’s energy demand and environmental awareness have shifted the research interest to the alternative fuel technologies. In particular, green diesel, vegetable oil/animal fat/waste oil and grease derived hydrocarbons in diesel boiling range, has become an attractive alternative to biodiesel— a mixture of fatty acid methyl esters, particularly due to its superior fuel properties that are similar to petroleum diesel. Hence, green diesel can be used as a drop-in fuel in the current diesel engines. The current technology for production of green diesel– hydrodeoxygenation of triglycerides and fatty acids over conventional hydrotreating …

Fabrication Of Two-Dimensional Nanostructures On Glass Using Nanosphere Lithography, Elmer Jim Wang

Wayne State University Theses

It is desired to have artificial optical materials with controllable optical properties. Optical glass is the most common optical material for various applications. This research will attempt to create a thin layer on the substrate with controllable optical properties. The thin layer is a composite material with nanoscale features and controllable refractive index. Two-dimensional (2D) nanostructures will be created on the surface of optical glass using nanosphere lithography. In comparison with conventional techniques, this approach is more efficient and cost-effective for the creation of large areas of thin surface layers as an artificial material. A uniform monolayer of nanospheres will …

Thermal Barrier Coatings (Tbc's) For High Heat Flux Thrust Chambers, Christopher Michael Bradley

Open Access Theses & Dissertations

The last 30 years materials engineers have been under continual pressure to develop materials with a greater temperature potential or to produce configurations that can be effectively cooled or otherwise protected at elevated temperature conditions. Turbines and thrust chambers produce some of the harshest service conditions for materials which lead to the challenges engineers face in order to increase the efficiencies of current technologies due to the energy crisis that the world is facing. The key tasks for the future of gas turbines are to increase overall efficiencies to meet energy demands of a growing world population and reduce the …

Accurate Prediction Of Spectral Phonon Relaxation Time And Thermal Conductivity Of Intrinsic And Perturbed Materials, Tianli Feng

Open Access Theses

The prediction of spectral phonon relaxation time, mean-free-path, and thermal conductivity can provide significant insights into the thermal conductivity of bulk and nanomaterials, which are important for thermal management and thermoelectric applications. We perform frequency-domain normal mode analysis (NMA) on pure bulk argon and pure bulk germanium. Spectral phonon properties, including the phonon dispersion, relaxation time, mean free path, and thermal conductivity of argon and germanium at different temperatures have been calculated. We find the dependence of phonon relaxation time τ on frequency ω and temperature T vary from ~ω^-1.3 to ~ω^-1.8 and ~T^-0.8 to ~T^{-1.8 …}

Rbd2po4: Room Temprature Synthesis, Chemical And Structural Stablity Upon Heating, Masoud Mollaee

Open Access Theses & Dissertations

Monoclinic RbD2PO4 polycrystals were synthesized via the room temperature crystallization of RbH2PO4 dissolved in D2O. Powder x-ray diffraction (XRD) data collected at T=25 ºC indicate that this deuterated compound crystallizes in space group P21/m with unit cell parameters a=7.688í?, b=6.192í?, c=4.781í? and β=109.02°, and is isomorphic with the intermediate-temperature phase of its hydrogenated counterpart rubidium dihydrogen phosphate (RDP). We found no evidence of previously reported [Phase Transitions 80, 17 (2007)] polymorphic phase transition in rubidium dideuterium phosphate (DRDP) upon heating from room temperature to 210 ºC. All lattice parameters vary smoothly within this temperature range, demonstrating that the P21/m phase …

Structural, Optical And Electrical Properties Of Yttrium-Doped Hafnium Oxide Nanocrystalline Thin Films, Abhilash Kongu

Open Access Theses & Dissertations

Hafnium oxide (HfO2) has emerged as the most promising high-k dielectric for Metal-Oxide-Semiconductor (MOS) devices and has been highlighted as the most suitable dielectric materials to replace silicon oxide because of its comprehensive performance. In the present research, yttrium-doped HfO2 (YDH) thin films were fabricated using RF magnetron sputter deposition onto Si (100) and quartz with a variable thickness. Cross-sectional scanning electron microscopy coupled with Filmetrics revealed that film thickness values range from 700 A° to 7500 A°. Electrical properties such as AC Resistivity and current-voltage (I-V) characteristics of YDH films were studied. YDH films that were relatively thin (<1500 A°) crystallized in monoclinic phase while thicker films crystallized in cubic phase. The band gap (Eg) of the films was calculated from the optical measurements. The band gap was found to be ∼5.60 eV for monoclinic while it is ∼6.05 eV for cubic phase of YDH films. Frequency dependence of the electrical resistivity (ρac) and the total conductivity of the films were measured. Resistivity decreased (by three orders of magnitude) with increasing frequency from 100 Hz to 1 MHz, attributed due to the hopping mechanism in YDH films. Whereas, while ρac∼1Ω-m at low frequencies (100 Hz), it decreased to ∼ 104 Ω-cm at higher frequencies (1 MHz). Aluminum (Al) metal electrodes were deposited to fabricate a thin film capacitor with YDH layer as dielectric film thereby employing Al-YDH-Si capacitor structure. The results indicate that the capacitance of the films decrease with increasing film thickness. A detailed analysis of the electrical characteristics of YDH films is presented.

Crystal Structure, Phase, And Optical Properties Of Yttrium-Doped Hafnium Oxide Nanocrystalline Thin Films, Alejandro Ortega

Open Access Theses & Dissertations

Yttrium-doped hafnium oxide (YDH) nanocrystalline films were produced by sputter-deposition at various substrate times and temperatures, to produce YDH films in a wide range of thicknesses, dYDH∼25 to 1100 nm. The deposition was made onto optical grade quartz and sapphire substrates. Samples deposited on sapphire were subject to post-deposition annealing (PDA) at various times (3-24 hr) and temperatures (1100 - 1500 °C). The effect of d[special characters omitted]YDH on the crystal structure, surface/interface morphology and optical properties of YDH films was investigated. X-ray diffraction analyses revealed the formation of monoclinic phase for relatively thin films (<150nm). The evolution towards stabilized cubic phase with increasing dYDH [special characters omitted]is observed. The scanning electron microscopy results indicate the dense, columnar structure of YDH films as a function of dYDH. Spectrophotometry analyses indicate that the grown YDH films are transparent and exhibit interference fringes. The band gap was found to be ∼ 5.60 eV for monoclinic YDH films while distinct separation and an increase in band gap to 6.03 eV is evident with increasing dYDH and formation cubic YDH films. The PDA films band gaps were found to be between 5.31 and 5.72 eV, all of which exhibit secondary gaps. A correlation between growth conditions, annealing, phase evolution, and optical properties of the YDH nanocrystalline thin films is established.