Materials Science and Engineering Commons^™

Crystallography Open Database – An Open-Access Collection Of Crystal Structures, Saulius Grazulis, Daniel Chateigner, Robert T. Downs, A. F. T. Yokochi, Miguel Quirós, Luca Lutterotti, Elena Manakova, Justas Butkus, Peter Moeck, Armel Le Bail

Physics Faculty Publications and Presentations

The Crystallography Open Database (COD), which is a project that aims to gather all available inorganic, metal–organic and small organic molecule structural data in one database, is described. The database adopts an openaccess model. The COD currently contains 80,000 entries in crystallographic information file format, with nearly full coverage of the International Union of Crystallography publications, and is growing in size and quality.

Experimental Study Of The Response Of Semiconductor Detectors For Edxrf Analysis., Sunil Kumar Valaparla

Open Access Theses & Dissertations

This present work relates to the study and characterization of the response function of an energy-dispersive x-ray spectrometer. The problems of energy, efficiency and resolution calibration of the system operating in the energy (5-60 keV) range are discussed. We present the operation characteristics of the portable pyro-electric x-ray generator (COOL-X) and the application of the calibrated response spectrum in the elemental analysis using X-ray Fluorescence (XRF).

We study the response of the Si(Li)-Pin XR-100CR semiconductor detector to low energy photons. The photopeak efficiency was determined experimentally by using radioisotopes and compared against a theoretical efficiency curve. The efficiency for gamma …

Complex Electronic States In Double-Layered Ruthenates (Sr1−Xcax)3ru2o7, Zhe Qu, Jin Peng, David Fobes, Leonard Spinu, Zhiqiang Mao

Physics Faculty Publications

The magnetic ground state of (Sr_1−xCa_x)₃Ru₂O₇ (0≤x≤1) is complex, ranging from an itinerant metamagnetic state (0≤x<0.08) to an unusual heavy-mass nearly ferromagnetic (FM) state (0.08<x<0.4), and finally to an antiferromagnetic (AFM) state (0.4≤x≤1). In this report we elucidate the electronic properties for these magnetic states, and show that the electronic and magnetic properties are strongly coupled in this system. The electronic ground state evolves from an AFM quasi-two-dimensional metal for x=1.0 to an Anderson localized state for 0.4≤x<1.0 (the AFM region). When the magnetic state undergoes a transition from the AFM to the nearly FM state, the electronic ground state switches to a weakly localized state induced by magnetic scattering for 0.25≤x<0.4, and then to a magnetic metallic state with the in-plane resistivity ρ_ab∝T^α (α>2) for 0.08<x<0.25. The system eventually transforms into a Fermi-liquid ground state when the magnetic ground state enters the itinerant metamagnetic state for x<0.08. When x approaches the critical composition (x∼0.08), …

Electronic And Structural Properties Of Molybdenum Thin Films As Determined By Real Time Spectroscopic Ellipsometry, J. D. Walker, H. Khatri, V. Ranjan, Jian Li, R. W. Collins, S. Marsillac

Electrical & Computer Engineering Faculty Publications

Walker, J.D., Khatri, H., Ranjan, V., Li, J., Collins, R.W., & Marsillac, S. (2009). Electronic and structural properties of molybdenum thin films as determined by real-time spectroscopic ellipsometry. Applied Physics Letters, 94(14). doi: 10.1063/1.3117222

Yttrium And Hydrogen Superstructure And Correlation Of Lattice Expansion And Proton Conductivity In The Bazr0.9y0.1o2.95 Proton Conductor, A. Braun, A. Ovalle, V. Pomjakushin, A. Cervellino, S. Erat, Wayne C. Stolte, T. Graule

Chemistry and Biochemistry Faculty Research

Bragg reflections in Y-resonant x-ray diffractograms of BaZr_0.9Y_0.1O_2.95 (BZY10) reveal that Y is organized in a superstructure. Comparison with neutron diffraction superstructure reflections in protonated/deuterated BZY10 suggests that both superstructures are linked, and that protons move in the landscape imposed by the Y. The thermal lattice expansion decreases abruptly for protonated BZY10 at T≥648±20 K, coinciding with the onset of lateral proton diffusion and suggesting a correlation of structural changes and proton conductivity. The chemical shift in the Y L₁-shell x-ray absorption spectra reveals a reduction from Y³⁺ toward Y²⁺ upon …

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 …

Computational Modeling Studies Of The Structures And Properties Of Organotin(Iv) And Stannyl-Thioether Systems With Comparisons To X-Ray Crystallography, Michelle R. Stem Joseph

Open Access Theses & Dissertations

Controlling the toxic effects of organotin(IV) compounds involves engineering the structure of the molecules to optimize their properties. Molecular engineering, coupled with improved capabilities to generate reliable computational optimization models (COMs), will enable researchers to have greater success at harnessing the highly specific cytotoxicity of organotins. For example, as the thio_n ligand phenyl groups were replaced with Cl atoms, the S-Sn intramolecularity was strengthened, the bond distance decreased, and the stannyl tetrahedral structure was deformed from its triphenyl conformation. With each substitution, conformation deformations lowered the damaging bioactivity levels of thio_n. Bonding various ligands to organotin(IV) compounds …

Intergranular Phases In Cyclically Annealed Yba2cu3o7-X And Their Implications For Critical Current Densities, Andrew Peter Clarke

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

We report changes in the intergranular material and grain morphology of YBa₂Cu₃O_7-x during cyclic anneals between 780 and 980 ºC in oxygen at atmospheric pressure. Two endothermic reactions were detected: (a) the eutectic reaction of YBa₂Cu₃O_7-x with CuO and BaCuO₂ at 900 ºC (enthalpy ∆H_a) and (b) the peritectic reaction of YBa₂Cu₃O_7-x with CuO at 950 ºC (∆H_b). During the first anneal, only reaction (b) is detected, and although it should only occur if there is an excess of CuO, …

Regulating Self-Organizing Nanostructures Via External Mechanism, Jiangyu Li, Q. G. Du, Stephen Ducharme

Stephen Ducharme Publications

Self-organizing nanostructures are ubiquitous in both natural and synthetic materials. They are not only appealing scientifically, by revealing the intrinsic atomic and molecular interactions that might be difficult to detect otherwise, but may also hold the key for the development of novel functional structures and devices. For their technological potential to be fully realized, the size, morphology, and distribution of the self-organizing nanostructures must be regulated. In this paper, we investigate the principles under which the self-organizing nanostructures can be regulated via external mechanisms. Using nanomesa and nanowell formation in polyvinylidene fluoride trifluoroethylene copolymer film as an example, we demonstrate …

A Better Nondimensionalization Scheme For Slender Laminar Flows: The Laplacian Operator Scaling Method, Mark M. Weislogel, Yongkang Chen, D. Bolleddula

Mechanical and Materials Engineering Faculty Publications and Presentations

A scaling of the two-dimensional Laplacian operator is demonstrated for certain solutions (at least) to Poisson’s equation. It succeeds by treating the operator as a single geometric scale entity. The belated and rather subtle method provides an efficient assessment of the geometrical dependence of the problem and is preferred when practicable to the hydraulic diameter or term-by-term scaling for slender fully developed laminar flows. The improved accuracy further reduces the reliance of problems on widely varying numerical data or cumbersome theoretical forms and improves the prospects of exact or approximate theoretical analysis. Simple example problems are briefly described that demonstrate …

Raman Studies Of 1,3,5,7 Cyclooctatetraene At High Pressure, Martin Galley, Ed Romano, Sergey Tkachev, Michael Pravica

Undergraduate Research Opportunities Program (UROP)

We performed Raman spectroscopic studies of 1,3,5,7-cyclooctatetraene at elevated pressures up to 10 GPa with the aim of examining possible planarization of the molecule and further studying two prior-discovered phases of the solid with pressure. The Raman excitation source was a Krypton-ion laser operating at 674.1 nm (give wavelength).

1,3,5,7 Cyclooctatetraene has an octagonal formation however it is not aromatic or anti-aromatic (not a subject to the 4n+2 Huckel’s rule) [1]. As a result, its adopts a somewhat reactive tub shape. Upon the addition or removal of one to two electrons under ambient conditions, the molecule planarizes and becomes aromatic …

Structural Studies Of Crsi2 At High Pressures And Temperatures, Weldu Gabrimicael, Ravhi S. Kumar, Andrew Cornelius

Undergraduate Research Opportunities Program (UROP)

It is of extreme importance to develop new potential energy sources to reduce dependence on fossil fuels. As a result of this, the study of thermoelectric materials, capable of changing heat into electrical energy, has become a field of great interest regarding fundamental properties. To help better understand these materials, facilities for the measurement of relevant properties at high pressure have been developed, but lack the ability to characterize the materials at high temperature and pressure. Therefore, this project has the goal of developing a heater arrangement to be used in conjunction with the high pressure capabilities already developed to …

50th Rocky Mountain Conference On Analytical Chemistry

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 50th annual meeting of the Rocky Mountain Conference on Analytical Chemistry, co-endorsed by the Colorado Section of the American Chemical Society and the Rocky Mountain Section of the Society for Applied Spectroscopy. Held in Breckenridge, Colorado, July 27-31, 2008.

Reflection High-Energy Electron Diffraction Studies Of Indium Phosphide (100) And Growth On Indium And Indium Nitride On Silicon (100), Mohamed Abd-Elsattar Hafez

Electrical & Computer Engineering Theses & Dissertations

Study of the effects of atomic hydrogen exposure on structure and morphology of semiconductor surfaces is important for fundamental properties and applications. In this dissertation, the electron yield of a hydrogen-cleaned indium phosphide (InP) surface was measured and correlated to the development of the surface morphology, which was monitored by in situ reflection high-energy electron diffraction (RHEED). Atomic hydrogen treatment produced a clean, well-ordered, and (2x4)-reconstructed InP(100) surface. The quantum efficiency, after activation to negative electron affinity, and the secondary electron emission were shown to increase with hydrogen cleaning time. RHEED patterns of low-index InP(100) surface were modified by the …

Temperature Dependence Of Half-Metallic Hybridization Gaps, Ralph Skomski

Ralph Skomski Publications

The temperature dependence of the spin polarization of half-metallic ferromagnets is investigated by model calculations. Emphasis is on changes in the density of states, especially on the closure of the hybridization gap. The Stoner-type calculation yields a simple one-electron expression for the gap as a function of temperature and a corresponding transition temperature T*, above which the spin polarization is drastically reduced. The small parameter determining the finite-temperature breakdown of the spin splitting is the width of the hybridization gap relative to other bandwidth parameters. The model predictions are consistent with the experiment and with first-principles electronic structure calculations, …

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.

Morphologies And Kinetics Of A Dewetting Ultrathin Solid Film, Mikhail Khenner

Mathematics Faculty Publications

The surface evolution model based on geometric partial differential equation is used to numerically study the kinetics of dewetting and dynamic morphologies for the localized pinhole defect in the surface of the ultrathin solid film with the strongly anisotropic surface energy. Depending on parameters such as the initial depth and width of the pinole, the strength of the attractive substrate potential and the strength of the surface energy anisotropy, the pinhole may either extend to the substrate and thus rupture the film, or evolve to the quasiequilibrium shape while the rest of the film surface undergoes phase separation into a …

Enhanced Stability Of A Dewetting Thin Liquid Film In A Single-Frequency Vibration Field, Mikhail Khenner

Mathematics Faculty Publications

Dynamics of a thin dewetting liquid film on a vertically oscillating substrate is considered. We assume moderate vibration frequency and large (compared to the mean film thickness) vibration amplitude. Using the lubrication approximation and the averaging method, we formulate the coupled sets of equations governing the pulsatile and the averaged fluid flows in the film, and then derive the nonlinear amplitude equation for the averaged film thickness. We show that there exists a window in the frequency-amplitude domain where the parametric and shear-flow instabilities of the pulsatile flow do not emerge. As a consequence, in this window the averaged description …

Enhanced Stability Of A Dewetting Thin Liquid Film In A Single-Frequency Vibration Field, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

Mathematics Faculty Publications

Dynamics of a thin dewetting liquid film on a vertically oscillating substrate is considered. We assume moderate vibration frequency and large (compared to the mean film thickness) vibration amplitude. Using the lubrication approximation and the averaging method, we formulate the coupled sets of equations governing the pulsatile and the averaged fluid flows in the film, and then derive the nonlinear amplitude equation for the averaged film thickness. We show that there exists a window in the frequency-amplitude domain where the parametric and shear-flow instabilities of the pulsatile flow do not emerge. As a consequence, in this window the averaged description …

Enhanced Stability Of A Dewetting Thin Liquid Film In A Single-Frequency Vibration Field, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

Mathematics Faculty Publications

Dynamics of a thin dewetting liquid film on a vertically oscillating substrate is considered. We assume moderate vibration frequency and large (compared to the mean film thickness) vibration amplitude. Using the lubrication approximation and the averaging method, we formulate the coupled sets of equations governing the pulsatile and the averaged fluid flows in the film, and then derive the nonlinear amplitude equation for the averaged film thickness. We show that there exists a window in the frequency-amplitude domain where the parametric and shear-flow instabilities of the pulsatile flow do not emerge. As a consequence, in this window the averaged description …

Morphologies And Kinetics Of A Dewetting Ultrathin Solid Film, Mikhail Khenner

Mathematics Faculty Publications

The surface evolution model based on geometric partial differential equation is used to numerically study the kinetics of dewetting and dynamic morphologies for the localized pinhole defect in the surface of the ultrathin solid film with the strongly anisotropic surface energy. Depending on parameters such as the initial depth and width of the pinole, the strength of the attractive substrate potential and the strength of the surface energy anisotropy, the pinhole may either extend to the substrate and thus rupture the film, or evolve to the quasiequilibrium shape while the rest of the film surface undergoes phase separation into a …

Nonthermal Laser-Induced Formation Of Crystalline Ge Quantum Dots On Si(100), M. S. Hegazy, H. E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

The effects of laser-induced electronic excitations on the self-assembly of Ge quantum dots on Si (100) - (2×1) grown by pulsed laser deposition are studied. Electronic excitations due to laser irradiation of the Si substrate and the Ge film during growth are shown to decrease the roughness of films grown at a substrate temperature of ∼120 °C. At this temperature, the grown films are nonepitaxial. Electronic excitation results in the formation of an epitaxial wetting layer and crystalline Ge quantum dots at ∼260 °C, a temperature at which no crystalline quantum dots form without excitation under the same deposition conditions. …

Activation Energy Of Surface Diffusion And Terrace Width Dynamics During The Growth Of In (4×3) On Si (100) - (2×1) By Femtosecond Pulsed Laser Deposition, M. A. Hafez, H. E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

The nucleation and growth of indium on a vicinal Si (100) - (2×1) surface at high temperature by femtosecond pulsed laser deposition was investigated by in situ reflection high energy electron diffraction (RHEED). RHEED intensity relaxation was observed for the first ∼2 ML during the growth of In (4×3) by step flow. From the temperature dependence of the rate of relaxation, an activation energy of 1.4±0.2 eV of surface diffusion was determined. The results indicate that indium small clusters diffused to terrace step edges with a diffusion frequency constant of (1.0±0.1) × 10¹¹ s^-1. The RHEED specular …

Dissolution, Reactor, And Environmental Behavior Of Zro2-Mgo Inert Fuel Matrix, Kenneth Czerwinski

Fuels Campaign (TRP)

This project will examine inert fuels containing ZrO₂ and MgO as the inert matrix. Ceramics with this inert matrix, Ce, U and eventually Pu will be synthesized and examined. While the Advanced Fuel Cycle Initiative focus is on inert fuels with Pu as the fissile component, this task will perform initial laboratory experiments with Ce and U. The initial work with Ce will be performed early in the project with results used as a basis for U studies. Reactor physics calculations will be used to examine suitable quantities of burnable poisons from the candidate elements Gd, Er, or Hf. …

Effect Of Tip Resonances On Tunnelling Anisotropic Magnetoresistance In Ferromagnetic Break Junctions: A First-Principles Study, John D. Burton, Renat F. Sabirianov, Julian P. Velev, O. N. Mryasov, Evgeny Y. Tsymbal

Materials Research Science and Engineering Center: Faculty Publications

First-principles calculations of electron tunneling transport in nanoscale Ni and Co break-junctions reveal strong dependence of the conductance on the magnetization direction, an effect known as tunneling anisotropic magnetoresistance TAMR. An important aspect of this phenomenon stems from resonant states localized in the electrodes near the junction break. The energy and broadening of these states is strongly affected by the magnetization orientation due to spin-orbit coupling, causing TAMR to be sensitive to bias voltage on a scale of a few millivolts. Our results bear a resemblance to recent experimental data and suggest that TAMR driven by resonant states is a …

Impact Of A Microwave Curing Process On Tensile Strength Of Selected Carbon Fiber Composites, Brian B. Balzer

All-Inclusive List of Electronic Theses and Dissertations

The traditional process for curing carbon fiber (CF) composites has been the autoclave system. A review of recent research indicates curing CF composites in a microwave oven has the potential for reducing processing time. The problem statement of the experimental study was that the impact of a microwave curing process on tensile strength of selected CF composite specimens was unknown. The research study describes the statistical procedure and analysis of data to answer the specific question for the experimental trials: What is the effect on the tensile strength of cured CF composite samples due to the relationship of the autoclave …

49th Rocky Mountain Conference On Analytical Chemistry

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 49th annual meeting of the Rocky Mountain Conference on Analytical Chemistry, co-endorsed by the Colorado Section of the American Chemical Society and the Rocky Mountain Section of the Society for Applied Spectroscopy. Held in Breckenridge, Colorado, July 22-26, 2007.

Ferroelectric Properties Of Langmuir-Blodgett Copolymer Films At The Nanoscale, A. Tolstousov, R. V. Gaynutdinov, R. Tadros-Morgane, Herbert Kliem, Stephen Ducharme, Vladimir M. Fridkin

Stephen Ducharme Publications

Langmuir-Blodgett (LB) films are well known structures prepared as a result of successive transfer of monolayers (ML) from the gas-liquid interface onto solid substrates. One impressive possibility of LB method is the opportunity to vary the thickness of the film to an accuracy of one transfer, which could coincide with one ML. The ferroelectric properties of a copolymer of vinylidene fluoride and trifluorethylene P[VDF-TrFE] prepared by LB deposition are investigated in the region of a few monolayers.

Dissolution, Reactor, And Environmental Behavior Of Zro2-Mgo Inert Fuel Matrix, Kenneth Czerwinski

Fuels Campaign (TRP)

This project will examine inert fuels containing ZrO₂ and MgO as the inert matrix. Ceramics with this inert matrix, Ce, U and eventually Pu will be synthesized and examined. While the Advanced Fuel Cycle Initiative focus is on inert fuels with Pu as the fissile component, this task will perform initial laboratory experiments with Ce and U. The initial work with Ce will be performed early in the project with results used as a basis for U studies. Reactor physics calculations will be used to examine suitable quantities of burnable poisons from the candidate elements Gd, Er, or Hf. …

Formation Of In- (2×1) And In Islands On Si (100) - (2×1) By Femtosecond Pulsed Laser Deposition, M. A. Hafez, H. E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

The growth of indium on a vicinal Si (100) - (2×1) surface at room temperature by femtosecond pulsed laser deposition (fsPLD) was investigated by in situ reflection high-energy electron diffraction (RHEED). Recovery of the RHEED intensity was observed between laser pulses and when the growth was terminated. The surface diffusion coefficient of deposited In on initial two-dimensional (2D) In- (2×1) layer was determined. As growth proceeds, three-dimensional In islands grew on the 2D In- (2×1) layer. The RHEED specular profile was analyzed during film growth, while the grown In islands were examined by ex situ atomic force microscopy. The full …