Condensed Matter Physics Commons^™

Characteristic Length Scales Of The Secondary Relaxations In Glass-Forming Glycerol, Sudipta Gupta, Eugene Mamontov, Niina Jalarvo, Laura Stingaciu, Michael Ohl

Faculty Publications

We investigate the secondary relaxations and their link to the main structural relaxation in glass-forming liquids using glycerol as a model system. We analyze the incoherent neutron scattering signal dependence on the scattering momentum transfer, Q , in order to obtain the characteristic length scale for different secondary relaxations. Such a capability of neutron scattering makes it somewhat unique and highly complementary to the traditional techniques of glass physics, such as light scattering and broadband dielectric spectroscopy, which provide information on the time scale, but not the length scales, of relaxation processes. The choice of suitable neutron scattering techniques depends …

Ultrafast Spectroscopy And Energy Transfer In An Organic/Inorganic Composite Of Zinc Oxide And Graphite Oxide, Jeff A. Secor

Dissertations, Theses, and Capstone Projects

The energy transfers and nature of defect levels of an organic/inorganic composite of Zinc Oxide and Graphite are studied with multidimensional spectroscopy. The edge and surface states of each composite are uncovered using excitation emission experiments showing which defect states are mediating the energy transfer from the metal oxide to the graphite oxide. Multidimensional time resolved spectroscopy further describes the effect of the carbon phase on the energy transfer pathways in the material.

How Geometric Distortions Scatter Electronic Excitations In Conjugated Macromolecules: Towards Photoinduced Relaxation And Energy Transfer, Tian Shi

Wayne State University Dissertations

The exciton scattering (ES) approach has been developed to study electronic excitations in large branched conjugated molecules. It attributes excited states to standing waves in the quasi-one-dimensional system by assuming a quasi-particle picture of optical excitations. Tight binding models extend capability of the ES approach to investigate the exciton-phonon coupling.

The topological counting method plays a substantial role in constructing tight binding models. It depicts the ES equations as a topological intersection problem. Then, by applying the index theorem, we can get the total number of excited states, which is equal to the number of repeat units plus topological charges …

Non-Conventional Approaches To Syntheses Of Ferromagnetic Nanomaterials, Dustin M. Clifford

Theses and Dissertations

The work of this dissertation is centered on two non-conventional synthetic approaches to ferromagnetic nanomaterials: high-throughput experimentation (HTE) (polyol process) and continuous flow (CF) synthesis (aqueous reduction and the polyol process). HTE was performed to investigate phase control between Fe_xCo_1-x and Co_3-xFe_xO_y. Exploration of synthesis limitations based on magnetic properties was achieved by reproducing M_s=210 emu/g. Morphological control of Fe_xCo_1-x alloy was achieved by formation of linear chains using an H_ext. The final study of the Fe_xCo_1-x chains used DoE to …

Electronic Structure And Stability Of Ligated Superatoms And Bimetallic Clusters, William H. Blades

Theses and Dissertations

Quantum confinement in small metal clusters leads to a bunching of states into electronic shells reminiscent of shells in atoms. The addition of ligands can tune the valence electron count and electron distribution in metal clusters. A combined experimental and theoretical study of the reactivity of methanol with Al_nI_m⁻ clusters reveals that ligands can enhance the stability of clusters. In some cases the electronegative ligand may perturb the charge density of the metallic core generating active sites that can lead to the etching of the cluster. Also, an investigation is conducted to understand how the bonding …

Understanding Electrical Conduction In Lithium Ion Batteries Through Multi-Scale Modeling, Jie Pan

Theses and Dissertations--Chemical and Materials Engineering

Silicon (Si) has been considered as a promising negative electrode material for lithium ion batteries (LIBs) because of its high theoretical capacity, low discharge voltage, and low cost. However, the utilization of Si electrode has been hampered by problems such as slow ionic transport, large stress/strain generation, and unstable solid electrolyte interphase (SEI). These problems severely influence the performance and cycle life of Si electrodes. In general, ionic conduction determines the rate performance of the electrode, while electron leakage through the SEI causes electrolyte decomposition and, thus, causes capacity loss. The goal of this thesis research is to design Si …

Hydrogen Bond-Mediated Structural Order In Hydroxylated Bis-Mpa Dendritic Polymers: Experimental And Molecular Dynamics Simulation Study, Maliha N. Syed

Dissertations

Dendritic architectures are echoed throughout nature. While the significance of these pervasive patterns is not entirely clear, connections between their structures and physical properties are fascinating to contemplate. Particular interest has been paid to a family of synthetically manufactured and commercially available dendritic polymers based on 2,2-bis(hydroxymethyl) propionic acid (bis-MPA) as a monomer. Composed of two hydroxyls and a carboxyl group, bis-MPA based structures hydrogen bond (H-bond) profusely. Given the high concentration and unique spatial orientation of end-groups, as well as the multitude of carbonyl, ester, and ether interior H-bond acceptors, a set of distinct H-bond organizations may be observed …

Plotting The Van Der Waals Fluid In Pseudo-3d And The Maxwell Construction, Carl W. David

Chemistry Education Materials

The van der Waals (from his thesis of 1873) equation is a cubic in the molar volume. Plotting the equation in pseudo 3 dimensions is quite simple to do, but including tie lines is quite difficult. Employing the solutions to the cubic van der Waals equation, the tie lines are readily available and can be easily incorporated into the aforementioned 3D plots.

Titanium Trisulfide Monolayer: Theoretical Prediction Of A New Direct-Gap Semiconductor With High And Anisotropic Carrier Mobility, Jun Dai, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS₃) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS₃ monolayer is a direct-gap semiconductor with a bandgap of 1.02 eV, close to that of bulk silicon, and with high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS₃ is highly anisotropic, amounting to about 10,000 cm² V⁻¹ s⁻¹ in the b direction, which is higher than that of the MoS₂ monolayer, whereas the hole mobility is about two orders of magnitude lower. …

Thermoelectric Properties Of Nano-Meso-Micro Β-Mno2 Powders As A Function Of Electrical Resistance: Experiment And Theory, Morgan Hedden

Senior Honors Projects, 2010-2019

In this work, the thermoelectric properties of Beta-MnO² powders as a function of electrical resistance are measured and compared to theoretical models. The discovery of a giant Seebeck coefficient by Song et al. in these powders rejuvenated interest in understanding the physical mechanism behind it. A simple pestle and mortar method was used to modify the MnO² powder sizes. We and the largest S coefficient, power factor, and thermal conductivity values were found to be S=-316 uV/K, (sigma)S² =5.8x10^-7 W/mK² and k=0.2096 W/(mK), all observed at a particle electrical resistance of R=9.8 Ohms. From these …

Kinetics Of Solid Phase Crystallization Of A-Ge Thin Films, John D. Graham

Macalester Journal of Physics and Astronomy

A method was developed to investigate the solid-phase crystallization (SPC) reaction undergone by germanium thin films. Amorphous films were grown by the radio-frequency (RF) magnetron sputtering and then annealed for a maximum of 6 hours at two temperatures: 446°C and 460°C. Crystallinity was measured by resistivity measurements, as well as crystal peak height and area taken from X-ray diffractometer (XRD) data. Initial data shows qualitative agreement with a nucleation-growth model for the observed kinetic process. However, observed peak narrowing phenomena suggests a comprehensive model of XRD measurements of polycrystalline thin films is needed for a rigorous interpretation of the results.

Large-Scale Solution Synthesis Of Narrow Graphene Nanoribbons, Timothy H. Vo, Mikhail Shekhirev, Donna A. Kunkel, Martha D. Morton, Eric Berglund, Lingmei Kong, Peter M. Wilson, Peter A. Dowben, Axel Enders, Alexander Sinitskii

Nebraska Center for Materials and Nanoscience: Faculty Publications

According to theoretical studies, narrow graphene nanoribbons with atomically precise armchair edges and widths of(1.1 eV), which makes them potentially promising for logic applications. Different top–down fabrication approaches typically yield ribbons with width >10nm and have limited control over their edge structure. Here we demonstrate a novel bottom–up approach that yields gram quantities of high-aspect-ratio graphene nanoribbons, which are only ~1 nm wide and have atomically smooth armchair edges. These ribbons are shown to have a large electronic bandgap of ~1.3 eV, which is significantly higher than any value reported so far in experimental studies of graphene nanoribbons prepared by …

Density Functional Theory And The Calculation Of Tcmg2O4 Spinel Lattice Parameters, Jon Karlo Macias

Physics

The cohesive energy, lattice constant and bulk modulus of two simple HCP crystal structures of magnesium and technetium were calculated using the vienna ab initio simulation package (VASP) which is based on density functional theory (DFT). The same properties were determined for TcMg₂O₄ spinel. The theoretical results of the lattice constant of the pure crystals were compared to experimental results and found to be in excellent agreement with a difference of less than 2%. The results for the lattice constant of the TcMg₂O₄ spinel were found to be in excellent agreement as well with …

Development Of Improved Models For Gas Sorption Simulation, Keith Mclaughlin

USF Tampa Graduate Theses and Dissertations

Computational chemistry offers one the ability to develop a better understanding of the complex physical and chemical interactions that are fundamental to macro- and mesoscopic processes that are seen in laboratory experiments, industrial processes, and ordinary, everyday life. For many systems, the physics of interest occur at the molecular or atomistic levels, and in these cases, computational modeling and two well refined simulation techniques become invaluable: Monte Carlo (MC) and molecular dynamics (MD). In this work, two well established problems were tackled. First, models and potentials for various gas molecules were produced and refined from first principles. These models, although …

Magnetic Ordering And Structural Phase Transition In Strained Ultrathin Srruo3/Srtio3 Superlattice, Mingquiang Gu, Xiaoshan Wu, Guoping Zhang

Symposium 2012

No abstract provided.

Magnetic And Orbital Orders Coupled To Negative Thermal Expansion In Mott Insulators, Ca2ru1-Xmxo4 (M = 3d Transition Metal Ion), Tongfei Qi

Theses and Dissertations--Physics and Astronomy

Ca₂RuO₄ is a structurally-driven Mott insulator with a metal-insulator (MI) transition at T_MI = 357K, followed by a well-separated antiferromagnetic order at T_N = 110 K. Slightly substituting Ru with a 3d transition metal ion M effectively shifts T_MI and induces exotic magnetic behavior below T_N. Moreover, M doping for Ru produces negative thermal expansion in Ca₂Ru_1-xM_xO₄ (M = Cr, Mn, Fe or Cu); the lattice volume expands on cooling with a total volume expansion ratio reaching as high as 1%. The onset of the …

First-Principles Studies On Physical And Chemical Properties Of Nanostructures, Menghao Wu

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

The physical and chemical properties of decorated graphene and graphene ribbons, single-layer III-V systems, three-dimensional carbon and BN foam, and transition-metal-molecular sandwich nanowires have been investigated by first-principle calculations and their potential applications have been predicted. First, it is shown that zigzag graphene nanoribbons (ZGNRs) can be converted into half metal when their edges are decorated by some chemical functional groups, and the half-metalicity is induced by chemical potential difference between two edges when one edge is decorated by electron-donating group like –OH and the other edge is decorated by electron-accepting group like –F, -NH₂, -N(CH₃) …

Ionic Conductivity And Related Studies In Methyl Cellulose Based Polymer Electrolytes And Application In Supercapacitors., Noor Erwani Azura Shuhaimi

Student Works (2010-2019)

Solid polymer electrolytes based on methyl cellulose (MC) were investigated. Two MC based polymer electrolytes systems were prepared using solution cast technique. These are MC-ammonium nitrate (NH4NO3) system and MC-NH4NO3 system plasticized with poly (ethylene glycol), (PEG). NH4NO3 was chosen as the proton source to make MC, a biodegradable polymer conductive. The room temperature conductivity of pure MC is 3.08 × 10-11 S cm-1. The conductivity is increased up to 2.10 × 10-6 S cm-1 with addition of 25 wt.% NH4NO3. To enhance conductivity of MC-NH4NO3 system, PEG was added to 75MC25AN solution in different concentrations (from 5 to 25 …

Band Structures Of Layered Carbon/Boron Nitride Materials With Commensurate Lattices, Christopher C. Wells

Legacy Theses & Dissertations (2009 - 2024)

The electronic structures of systems consisting of hexagonal boron nitride layers and graphite sheets have been investigated in detail using density functional theory methods with two exchange correlation functions (local density approximation and generalized gradient approximation). The experimental data of graphene, graphite, monolayer hexagonal BN, and hexagonal BN were reproduced well with computational models. The commensurate models used in the investigation were generated by taking the averages of the lattice constants for graphite and h-BN.

Superplastic Boronizing On Duplex Stainless Steel (Dss) Using Compression Method., Yong Siu Fung

Student Works (2010-2019)

The formation and growth of boride phases on duplex stainless steel (DSS) during superplastic boronizing (SPB) were studied in comparison with conventional boronizing (CB) from previous research. SPB is a surface hardening technique that combines boronizing with superplastic deformation. It utilizes the ultra high plasticity phenomenon in metal while carrying out boronizing in which boron atoms are diffused into the metal substrate to form hard boronized layer. The SPB process was conducted under compression mode at a strain rate of 2 × 10-4 s-1, at three different temperature conditions (1223 K, 1273 K, 1373 K) and strains (0.2 to 0.6). …

Analysis Of Electrodeposited Nickel-Iron Alloy Film Composition Using Particle-Induced X-Ray Emission, Alyssa Frey, Nicholas Wozniak, Timothy Nagi, Matthew Keller, J. Mark Lunderberg, Graham F. Peaslee, Paul Deyoung, Jennifer R. Hampton

Faculty Publications

The elemental composition of electrodeposited NiFe thin films was analyzed with particle-induced X-ray emission (PIXE). The thin films were electrodeposited on polycrystalline Au substrates from a 100mM NiSO₄, 10 mM FeSO₄, 0.5M H₃BO₃, and 1M Na₂SO₄ solution. PIXE spectra of these films were analyzed to obtain relative amounts of Ni and Fe as a function of deposition potential and deposition time. The results show that PIXE can measure the total deposited metal in a sample over at least four orders of magnitude with similar fractional uncertainties. The technique is …

Chemical And Electronic Structure Of Surfaces And Interfaces In Compound Semiconductors, Sujitra Pookpanratana

UNLV Theses, Dissertations, Professional Papers, and Capstones

The interface formation between two different materials is important in applications for optoelectronic devices. Often, the success or performance of these devices is dependent on the formation of these heterojunctions. In this work, the surface and interfaces in such materials for optoelectronic devices are investigated by a suite of X-ray analytical techniques including X-ray photoelectron (XPS), X-ray excited Auger electron (XAES), and X-ray emission (XES) spectroscopies to provide novel insight.

For the group III-nitrides (e.g., AlxGa1-xN) used in many light emitting devices, a significant challenge exists to form an Ohmic contact. The electron affinities and band gaps of GaN and …

The Thermoluminescence Properties Of Manganese Doped Zns Nanophosphor., Khalid Humaid Zahir Al-Hinai

Student Works (2010-2019)

The thermoluminescence (TL) properties of Manganese (Mn) doped ZnS nanophosphors were investigated after gamma irradiation at room temperature. The ZnS:Mn nanophosphors were prepared by chemical precipitation method by using Zinc sulfate, Sodium sulfide and Manganese sulfate. 1 mole, 2 moles and 3 moles of Manganese sulfate were used to have different concentrations of Mn in doped ZnS. The formation of the nanophosphors was characterized by high resolution scanning electron microscopy FESEM, XRD and EDX. The obtained products consist of particles with the dimension about 85–150nm. Comparison between ZnS nanophosphors and commercial ZnS powder glow curves was studied. It was observed …

Observed Superspin-Glass Behavior In Ni0.5zn0.5fe2o4 Nanoparticles, Antony Adair

Open Access Theses & Dissertations

In this investigation we seek to identify the magnetic behavior of Ni0.5Zn0.5Fe2O4 nanoparticles though AC-susceptibility and DC-magnetization measurements. Powder x-ray diffraction was performed to determine the purity and average diameter ( ~ 9nm) of the particles. Aditionally, structure was confirmed by comparison through the International Centre for Diffraction Data's Powder Diffraction File [52] (PDF # 08-0234).

Zero-field cooled and field cooled DC magnetization measurements (bifurcation and blocking temperature), as well as M(H) hysteresis (below and above the blocking temperature) lead us to initially suggest that the material may in fact be superparamagnetic. However, further investigation of the real AC susceptibility …

Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego

Open Access Theses & Dissertations

The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed.

Oligo(Vinylidene Fluoride) Langmuir-Blodgett Films Studied By Spectroscopic, Rafal Korlacki, J. Travis Johnston, Jihee Kim, Stephen Ducharme, Daniel W. Thompson, Vladimir M. Fridkin, Zhongxin Ge, James M. Takacs

Stephen Ducharme Publications

Thin films of amphiphilic vinylidene fluoride oligomers prepared by Langmuir–Blodgett deposition on silicone substrates were investigated by comparing experimental and theoretical mid-infrared (IR) spectra. The experimental spectra were obtained using infrared spectroscopic ellipsometry. Theoretical spectra were calculated using density functional theory. Excellent correspondence of major IR bands in both data sets shows that the molecular backbone is oriented with the long axis normal to the substrate plane. This is in contrast to poly vinylidene fluoride[1] LB films, in which the polymer chains are parallel to the substrate.

An Evaluation Of Supercritical Drying And Peg/Freeze Drying Of Waterlogged Archaeological Wood, Eric Schindelholz, Robert Blanchette, Desmond C. Cook, Michael Drews, Steve Hand, Benjamin Held, Joel Jurgens, Betty Seifert

Physics Faculty Publications

This study was undertaken to evaluate the physical effects of drying waterlogged archaeological wood using supercritical carbon dioxide as compared to air drying and the popular polyethylene glycol (PEG)/freeze drying method. Previous studies have shown supercritical drying to be a potentially advantageous alternative to current methods of drying waterlogged wood through reduced processing time, minimal shrinkage, and increased success for reversibility. Samples in the form of blocks and planks of a few centimeters in size were prepared from two archaeological waterlogged wood sources and grouped into three treatment sets: one for air drying, one for PEG/freeze drying, and the other …

The Effect Of Aluminium Oxide And Cerium Oxide As Dispersoids In Chitosan-Lithium Acetate Complexes, Hoi Mien Leow

Student Works (2000-2009)

In this study, chitosan with 85% deacetylation was used with Ni(OAc)₂·2H₂O as doping salt and Al₂O₃, or CeO₂ as dispersoid. They were mixed in certain weight percentages and dissolved in 100ml of 0.5% acetic acid solution. These solutions were poured into petri dishes and left at room temperature for film formation. Infrared Spectroscopy has shown that there is interaction between chitosan and LiOAc with and without dispersoid. The peaks are shifted. broadened. split and differs in intensity. The electrical conductivity of all samples was calculated using the bulk resistance value obtained from the complex admittance plot. The highest electrical conductivity …

Sulphide Based Materials As Potential Anodes In Lithium Ion Cells, Azlin Sanusi

Student Works (2000-2009)

Sulphides based compounds PbS and SnS have been studied as possible anode material in lithium ion cell. PbS was prepared by the chemical bath deposition technique and SnS by the double decomposition method. Both samples were characterized by the powder X-ray diffraction technique and energy dispersive analysis of X-rays (EDAX). The room temperature electrical conductivity of PbS is 2.6 x 10⁻⁴ S cm⁻¹ and SnS is 5.3 x 10⁻⁷ S cm⁻¹ while at 90°C the electrical conductivity of PbS is 3.3 x 10⁻⁴ S cm⁻¹ and SnS is 2.90 x 10⁻⁶ S cm⁻¹ Cyclic voltammetry determined the potential anode ability …

Synthesis And Characterization Of Lithiated Mixed Metal Oxides For Lithium Ion Rechargeable Batteries, Seng Gee Tan

Student Works (2000-2009)

Lilhiated mixed metal oxides for lithium ion rechargeable batteries were prepared by the sol gel technique. Samples consisting of lithium acetate, nickel nitrate, cobalt nitrate, manganese acetate and aluminium fluoride were characterised using X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIRS). Energy Dispersive Analysis of X-rays (EDAX) w1d Cyclic Voltammetry (CV). Thermal characterization shows that the acetates, nitrates and fluorides of precursors material deform at temperature between 50° to 100°C and the products begin to form at a temperature between 264°C to 271°C. FTIR studies show that the materials must be heated for a longer time …