Physical Sciences and Mathematics Commons^™

Atomic-Level Mechanisms Of Fast Relaxation In Metallic Glasses, Leo W. Zella

Doctoral Dissertations

Glasses are ubiquitous in daily life and have unique properties which are a consequence of the underlying disordered structure. By understanding the fundamental processes that govern these properties, we can modify glasses for desired applications. Key to understanding the structure-dynamics relationship in glasses is the variety of relaxation processes that exist below the glass transition temperature. Though these relaxations are well characterized with macroscopic experimental techniques, the microscopic nature of these relaxations is difficult to elucidate with experimental tools due to the requirements of timescale and spatial resolution. There remain many questions regarding the microscopic nature of relaxation in glass …

The Synthesis And Optimization Of Sulfide And Halide Solid Electrolytes For All Solid-State Batteries, Teerth Brahmbhatt

Doctoral Dissertations

Countries and organizations around the world have established ambitious targets to transition away from fossil fuel-based energy sources and devices. The transition is focused on cleaning up power generation by converting coal, natural gas, and oil-based power generation to renewables and nuclear energy. Decarbonizing other sectors of energy use, transportation for example, will require broader electrification. To drive this move away from fossil fuel powered transportation will require portable energy storage devices. Conventional lithium-ion batteries are a popular candidate to lead this shift. However, these batteries often rely on flammable liquid electrolytes and carbon anodes that suffer from low energy …

Direct Calculation Of Configurational Entropy: Pair Correlation Functions And Disorder, Clifton C. Sluss

Doctoral Dissertations

Techniques such as classical molecular dynamics [MD] simulation provide ready access to the thermodynamic data of model material systems. However, the calculation of the Helmholtz and Gibbs free energies remains a difficult task due to the tedious nature of extracting accurate values of the excess entropy from MD simulation data. Thermodynamic integration, a common technique for the calculation of entropy requires numerous simulations across a range of temperatures. Alternative approaches to the direct calculation of entropy based on functionals of pair correlation functions [PCF] have been developed over the years. This work builds upon the functional approach tradition by extending …

Local Structure And Dynamic Studies Of Mixed Ch4-Co2 Gas Hydrates Via Computational Simulation And Neutron Scattering, Bernadette Rita Cladek

Doctoral Dissertations

Permeated throughout the ocean floor and arctic permafrost, natural gas hydrates contain an estimated 3000 trillion cubic meters, over three times that of traditional shale deposits, of CH₄ that is accessible for extraction. Gas hydrates are a crystal structure in which water molecules form a cage network, the host, through hydrogen bonds while trapping a guest molecule such as CH₄ in the cavities. These compounds form naturally where the appropriate low temperature and high pressure conditions occur. A promising and tested method of methane recovery is through exchange with CO₂, which energetically takes place of the …

Characterization Of A Digital Holography Diagnostic For In Situ Erosion Measurement Of Plasma-Facing Components In Fusion Devices, Cary Dean Smith

Doctoral Dissertations

Fusion energy devices, particularly tokamaks, face the challenge of interior surface damage occurring over time from the heat flux of the high-energy plasma they generate. The ability to monitor the rate of surface modification is therefore imperative, but to date no proven technique exists for real-time erosion measurement of planar regions of interest on plasma-facing components in fusion devices. In order to fill this diagnostic gap, a digital holography system has been established at ORNL [Oak Ridge National Laboratory] for the purpose of measuring the erosion effects of plasma-material interaction in situ.

The diagnostic has been designed with the …

Resource-Saving Technologies For The Production Of Elastic Leather Materials: Collective Monograph, Olena Korotych, Anatolii Danylkovych, Serhii Bilinskyi, Serhii Bondarenko, Slava Branovitska, Vasyl Chervinskyi, Nataliia Khliebnikova, Alona Kudzieva, Viktor Lishchuk, Nataliia Lysenko, Olena Mokrousova, Nataliia Omelchenko, Vera Palamar, Yuliia Potakh, Oksana Romanyuk, Olga Sanginova, Oleksandr Zhyhotsky

Chemistry Publications and Other Works

This monograph contains a collection of recent research papers focusing on advancing existing technologies and developing new technologies to improve the environmentally friendliness and save resources during the production of elastic leather materials. The papers are organized based on the type of technological process used to preserve raw hides. A lot of attention is devoted to mathematical planning, simulations, and multicriteria optimization of the technological processes using newly developed chemical reagents. The monograph contains a complex study of physicochemical properties and characteristics of the resulting leather materials. The developed technologies were tested by the private joint-stock company Chinbar (Kyiv, Ukraine) …

Surface Energy In Bond-Counting Models On Bravais And Non-Bravais Lattices, Tim Ryan Krumwiede

Doctoral Dissertations

Continuum models in computational material science require the choice of a surface energy function, based on properties of the material of interest. This work shows how to use atomistic bond-counting models and crystal geometry to inform this choice. We will examine some of the difficulties that arise in the comparison between these models due to differing types of truncation. New crystal geometry methods are required when considering materials with non-Bravais lattice structure, resulting in a multi-valued surface energy. These methods will then be presented in the context of the two-dimensional material graphene in a way that correctly predicts its equilibrium …

Characterizing Local Order And Physical Properties Of Rare Earth Complex Oxides, Thomas Jacob Shamblin

Doctoral Dissertations

With more than 500 compositions, materials possessing the pyrochlore structure have a myriad of technological applications and physical phenomena. Three of the most noteworthy properties are the structure’s ability to resist amorphization making it a possible host matrix for spent nuclear fuel, its exotic magnetic properties arising from geometric frustration, and fast ionic conductivity for solid-oxide fuel cell applications. This work focuses on these three aspects of the pyrochlore’s many potential uses. Structural characterization revealed that pyrochlore-type oxides have a tendency to disorder from a high symmetry cubic structure to a lower symmetry orthorhombic arrangement in response to a variety …

Lignin-Based Li-Ion Anode Materials Synthesized From Low-Cost Renewable Resources, Nicholas William Mcnutt

Doctoral Dissertations

In today’s world, the demand for novel methods of energy storage is increasing rapidly, particularly with the rise of portable electronic devices, electric vehicles, and the personal consumption and storage of solar energy. While other technologies have arguably improved at a rate that is exponential in accordance with Moore’s law, battery technology has lagged behind largely due to the difficulty in devising new electric storage systems that are simultaneously high performing, inexpensive, and safe.

In order to tackle these challenges, novel Li-ion battery anodes have been developed at Oak Ridge National Laboratory that are made from lignin, a low-cost, renewable …

Pulsed-Laser Induced Dewetting Of Metallic Nanostructures, Christopher Aidan Hartnett

Doctoral Dissertations

This dissertation explores the fluid dynamics of nano and microscale liquid metal filaments, with an emphasis on experimentally investigating the influences and causes of filament breakup and metallic nanostructure formation. Understanding and manipulating the liquid state properties of materials, especially metals, have the potential to advance the development of future technology, particularly nanoscale technology. The combination of top-down nanofabrication techniques with bottom-up, intrinsic self-assembly mechanisms are a powerful fusion, because it permits new and unusual nanostructures to be created, whilst revealing interesting nanoscale physics.

In fluid dynamics, wetting and dewetting is the spontaneous natural process that occurs when a liquid …

Energy Selective Neutron Imaging For The Characterization Of Polycrystalline Materials, Robin Woracek

Doctoral Dissertations

This multipart dissertation focuses on the development and evaluation of advanced methods for material testing and characterization using neutron diffraction and imaging techniques. A major focus is on exploiting diffraction contrast in energy selective neutron imaging (often referred to as Bragg edge imaging) for strain and phase mapping of crystalline materials. The dissertation also evaluates the use of neutron diffraction to study the effect of multi-axial loading, in particular the role of applying directly shear strains from the application of torsion. A portable tension-torsion-tomography loading system has been developed for in-situ measurements and integrated at major user facilities around the …

Ab Initio Studies Of Proton Transport In Proton Exchange Membranes, Jeffrey Keith Clark

Doctoral Dissertations

A molecular-level understanding of the factors that contribute to transport properties of proton exchange membranes (PEMs) for fuel cell applications is needed to aid in the development of superior membrane materials. Ab initio electronic structure calculations were undertaken on various PEM ionomer fragments to explore the effects of local hydration, side chain connectivity, protogenic group separation, and specific side chain chemistry on proton dissociation and transfer at low hydration. Cooperative interactions between both intra- and inter-molecular acidic groups and hydrogen bond connectivity were found to enhance proton dissociation at very low degrees of hydration. The energetics associated with proton transfer …

Synthesis And Characterization Of Magnetic Nanowires Prepared By Chemical Vapor Deposition, Siwei Tang

Doctoral Dissertations

Various metal silicide and germanide magnetic nanowires were synthesized using a home-built CVD [chemical vapor deposition] system. The morphology, composition, and magnetic properties of the nanowires were studied and correlated with growth parameters such as temperature, pressure, time, and source-substrate distance.

One of the compositions targeted for synthesis was MnSi [manganese silicide]. In bulk, this material orders helimagnetically at T_c [curie temperature] = 30K, with a helical pitch of about 20 nm. After extensive study, we learned that the thickness of the silicon dioxide layer on the substrate is a critical parameter for the growth of MnSi nanowires. An …

Structural Analysis Of The Tablerock Thrust Sheet, Grandfather Mountain Window, Northwestern North Carolina: Emplacement Kinematics Of A Large Horse In A Major Thrust System, Ann Elizabeth Walker

Masters Theses

The Tablerock thrust sheet is exposed along the southwestern margin of Grandfather Mountain window in northwestern North Carolina, where it separates basement and cover rocks inside the window from basement thrust sheets of the overriding Blue Ridge-Piedmont megathrust sheet. It is a complex of footwall-derived horses of rifted-margin metasedimentary rocks, including Neoproterozoic to Early Cambrian Chilhowee Group quartzite and phyllite, and Shady Dolomite. Penetrative deformation throughout the Tablerock thrust sheet is defined by an extensively transposed foliation, and strong colinearity between well developed transport lineations and SE/NW-trending tight, isoclinal, and sheath folds. Centimeter- to meter-scale sheath folds are common throughout …

Structure And Dynamics Of High Temperature Superconductors, Jennifer Lynn Niedziela

Doctoral Dissertations

High temperature superconductivity in iron based compounds has presented a series of complex problems to condensed matter physics since being discovered in 2008. The stalwart basis of condensed matter physics is the “strength in numbers" aspect of crystalline periodicity. Perfect crystalline periodicity has made possible the reduction of the questions of structural and electronic properties to single dimensions, increasing the tractability of these problems. Nevertheless, modern complex materials stretch these assumptions to their limits, and it is at this point where our work starts. Using neutron and x-ray scattering, we have conducted a series of studies on the structural disorder …

Elastic And Magnetic Properties Of Tb6fe(Sb,Bi)2 Using Resonant Ultrasound Spectroscopy., David Michael Mccarthy

Masters Theses

Tb6FeSb2 and Tb6FeBi2 are novel rare earth compounds with little prior research. These compounds show high and variable curie temperatures for rare-earth compounds. This has lead to a literature review which includes the discussion of: elasticity, resonance, and magnetism. This review is used to discuss the theory and methodology which can relate these various properties to each other. Furthermore, synthesis, x-ray analysis, and RUS sample preparation of Tb6FeSb2 and Tb6FeBi2 were completed.

Resonant Ultrasound Spectroscopy (RUS) elastic studies were taken for Tb6FeSb2 and Tb6FeBi2 as a function temperature from 5-300K, in various magnetic fields ranging from 0-9T. Tb6FeSb2’s and Tb6FeBi2’s …