Physics Commons^™

Effects Of Vacancies And Electron Temperature On The Electron Phonon Coupling In Cubic Silicon Carbide And Their Connection To The Inelastic Thermal Spike, Salah Al-Smairat

Doctoral Dissertations

“The electron-phonon interaction is an important interaction in many solids as it influences transport phenomena and related quantities such as the electrical and thermal conductivities, especially in nuclear and space applications. The importance of the electron-phonon interaction in primary damage production in 3C-SiC is the subject of this research.

The electron-phonon coupling factor was calculated using a hybrid Density Functional Perturbation Theory - Classical Electron Gas model. The coupling factor was calculated as a function of electron temperature in pristine and defective 3C-SiC, and relaxed defective cells. The electron-phonon coupling is found to depend strongly on the electronic temperature and …

Semi-Empirical Modeling Of Liquid Carbon's Containerless Solidification, Philip C. Chrostoski

Doctoral Dissertations

“Elemental carbon has important structural diversity, ranging from nanotubes through graphite to diamond. Previous studies of micron-size core/rim carbon spheres extracted from primitive meteorites suggest they formed around such stars via the solidification of condensed carbon-vapor droplets, followed by gas-to-solid carbon coating to form the graphite rims. Similar core/rim particles result from the slow cooling of carbon vapor in the lab. The long-range carbon bond-order potential was used to computationally study liquid-like carbon in (1.8 g/cm³) periodic boundary (tiled-cube supercell) and containerless (isolated cluster) settings. Relaxations via conjugate-gradient and simulated-annealing nucleation and growth simulations using molecular dynamics were …

Modulated Photothermal Radiometry: Detector Sensitivity Study And Experimental Setup, Jessica Nicole Seals

Masters Theses

"This thesis outlines the development of a system used for determining the surface thermal diffusivity of both non-irradiated and irradiated materials. The motivation for this work is to establish a modulated photothermal radiometry (PTR) system on the campus of Missouri University of Science and Technology. One of the main efforts described in this thesis is the design and construction of the physical apparatus. Along the way, it was necessary to perform a detailed sensitivity analysis of the system to determine whether the expected signal emitted from the sample falls within the bounds of detectivity for the HgCdTe (MCT) detector used …

Functionalized Nanoporous Carbon Scaffolds For Hydrogen Storage Applications, Christopher L. Carr

Doctoral Dissertations

"Recent efforts have demonstrated confinement in porous scaffolds at the nanoscale can alter the hydrogen sorption properties of metal hydrides, though not to an extent feasible for use in onboard hydrogen storage applications, proposing the need for a method allowing further modifications. The work presented here explores how the functionalization of nanoporous carbon scaffold surfaces with heteroatoms can modify the hydrogen sorption properties of confined metal hydrides in relation to non-functionalized scaffolds (FS). Investigations of nanoconfined LiBH₄ and NaAlH₄ indicate functionalizing the carbon scaffold surface with nitrogen can shift the activation energy of hydrogen desorption in excess of …

Dirac Surface States Of Magnetic Topological Insulators, Seng Huat Lee

Doctoral Dissertations

"Magnetic topological insulator (TI) has been theoretically proposed to be a platform for inducing magnetic monopole and exhibit fascinating quantum phenomena, whereas topological superconductor can host Majorana fermions, particles that are their own antiparticles, which can be manipulated for topological quantum computing. In this dissertation, we experimentally demonstrated that by intercalation of different transition metals in the van der Waals gaps of Bi₂Se₃ TI, magnetism and even superconductivity can be induced. In Fe_xBi₂Se₃, antiferromagnetism is induced with a transition temperature at ~ 100 K. Coexistence of the Dirac surface state with …

Dft Investigations Of Hydrogen Storage Materials, Gang Wang

Doctoral Dissertations

"Hydrogen serves as a promising new energy source having no pollution and abundant on earth. However the most difficult problem of applying hydrogen is to store it effectively and safely, which is smartly resolved by attempting to keep hydrogen in some metal hydrides to reach a high hydrogen density in a safe way. There are several promising metal hydrides, the thermodynamic and chemical properties of which are to be investigated in this dissertation.

Sodium alanate (NaAlH₄) is one of the promising metal hydrides with high hydrogen storage capacity around 7.4 wt. % and relatively low decomposition temperature of …

Structural And Magnetic Properties Of La Mn₁₋ₓfeₓo₃ (0 < X < 1.0), X.-D. Zhou, L. R. Pederson, Qingsheng Cai, Jinbo Yang, B. J. Scarfino, M. Kim, William B. Yelon, William Joseph James, Harlan U. Anderson, C. Wang

Materials Science and Engineering Faculty Research & Creative Works

Electronic, structural, and magnetic properties of Mn-doped lanthanum ferrites were studied by neutron diffraction, superconducting quantum interference device, and impedance spectroscopy. Neutron diffraction refinements were performed with the constraint of full La occupancy, which showed the presence of excess oxygen when x < 0.4. Mixed valent Mn cations and cation vacancies, therefore, exist in all the samples. The samples with x > 0.7 are magnetically ordered at room temperature with orthorhombic symmetry (Pbnm). When x < 0.3 the structure is rhombohedral and magnetically disordered above 16 K. The majority carriers, electron holes, correspond to high oxidation states of Mn. The carrier concentration is determined from the Seebeck coefficients, and is a function of temperature and Fe concentration. The measurements of conductivity and Seebeck coefficients show polaron hopping at elevated temperatures.

Crystal And Electronic Structures Of Linh₂, Jinbo Yang, X.-D. Zhou, Qingsheng Cai, William Joseph James, William B. Yelon

Materials Science and Engineering Faculty Research & Creative Works

The crystal structure of LiNH₂ was reinvestigated using powder neutron diffraction with high sensitivity. The compound crystallizes in the tetragonal space group I4 with lattice parameters α = b= 5.034 42 (24) Å, c = 10.255 58 (52) Å. It is found that H atoms occupy 8g1(0.2429, 0.1285, 0.1910) and 8g2 (0.3840, 0.3512, 0.1278) sites. The bond lengths between the nearest nitrogen and hydrogen atoms are 0.986 and 0.942 Å, respectively. The bond angle between H-N-H is about 99.97°. These results are significantly different from those of previous experiments. The electronic structure was calculated according to the revised structural …

Study Of The Electronic Structure Of Cafeo₃, Jinbo Yang, M. S. Kim, Qingsheng Cai, X.-D. Zhou, Harlan U. Anderson, William Joseph James, William B. Yelon

Materials Science and Engineering Faculty Research & Creative Works

We have studied the charge disproportionation phenomenon in CaFeO3 using the local-spin density approximation with the on-site Coulomb interaction parameter U and exchange parameter J. The calculation reveals that the total number of the 3d electrons is about 5.1 for both Fe(1)(Fe5+) and Fe(2)(Fe3+) atoms, and that there are about 0.25 electron holes in the O-2p band. Therefore, the charge disproportionation can be more accurately described as 2d5L(Fe4+)=d5L2(Fe5+)+d5(Fe3+), where L denotes a hole in the oxygen 2p band, instead of 2d4(Fe4+)=d3(Fe5+)+d5(Fe3+). The hybridization between the Fe-3d and O-2p orbitals is stronger for Fe(1) than for Fe(2) due to the shorter …

The Effect Of Cu-Doping On The Magnetic And Transport Properties Of La₀.₇Sr₀.₃Mno₃, M. S. Kim, Jinbo Yang, Qingsheng Cai, X.-D. Zhou, William B. Yelon, Paul Ernest Parris, William Joseph James

Physics Faculty Research & Creative Works

The effects of Cu-doping on the structural, magnetic, and transport properties of La0.7Sr0.3Mn1xCuxO3 (0<=x<=0.20) have been studied using neutron diffraction, magnetization, and magnetoresistance (MR) measurements. All samples show the rhombohedral structure with the R[overline 3]c space-group from 10 K to room temperature (RT). Neutron diffraction data suggest that some of the Cu ions have a Cu3+ state in these compounds. The substitution of Mn by Cu affects the MnO bond length and Mn-O-Mn bond angle resulting from the minimization of the distortion of the MnO6 octahedron. Resistivity measurements show that a metal to insulator transition occurs for the x>=0.15 samples. The x=0.15 sample shows the highest MR([approximate]80%), which might result from the co-existence of Cu3-Cu2+ and the dilution effect of Cu-doping on the double exchange interaction

Coupled Electrical And Magnetic Properties In (La,Sr)Feo3-Δ, X.-D. Zhou, Qingsheng Cai, Jinbo Yang, M. S. Kim, William B. Yelon, William Joseph James, Y.-W. Shin, B. J. Scarfino, Harlan U. Anderson

Materials Science and Engineering Faculty Research & Creative Works

This article is aimed at studying the temperature dependence oxygen nonstoichiometry, magnetic moments, Fe³⁺ fraction, Néel temperature and conductivity of (La,Sr)FeO_3-δ. It is found that the magnetic properties in La_0.60 Sr_0.40 Fe_3-δ is determined by Fe³⁺ and its concentration, and the conductance is resulted from Fe⁴⁺ ions, which act as electron holes. Both of magnetic and electrical properties were directly governed by oxygen nonstoichiometry (δ). when δ=0.2, the compound has maximum Fe³⁺, the saturation magnetic moments and Néel temperature are 3.8 µB and 410 °C, both at the highest level, …

Magnetic And Mössbauer Studies On Oxygen Deficient Perovskite, La₀.₆Sr₀.₄Feo3-Δ, Jinbo Yang, William B. Yelon, William Joseph James, X.-D. Zhou, Yixiang Xie, Harlan U. Anderson, Zili Chu

Physics Faculty Research & Creative Works

Samples of La_0.6Sr_0.4Fe_3-δ with varying oxygen vacancy contents were prepared by heating them in different gas flows. Magnetization measurement showed that samples with low oxygen vacancies have a magnetic ordering temperature in the range of 300-325 K while those with 9%-12% oxygen vacancies have a magnetic ordering temperature of 800 K and higher. Mössbauer spectra at 300 K exhibit paramagnetic or weak magnetic characteristics for the N₂, O₂, and air-quenched samples, whereas an average hyperfine field of 52 T is found for the CO/CO₂ reduced samples. The heat treatment in …

Effect Of Oxygen Vacancies On The Magnetic Structure Of The La₀.₆Sr₀.₄Feo3-Δ Perovskite: A Neutron Diffraction Study, Zili Chu, William B. Yelon, Jinbo Yang, William Joseph James, Harlan U. Anderson, Yixiang Xie, Satish K. Malik

Physics Faculty Research & Creative Works

Magnetic interactions in perovskite compounds of the type La_1-xSr_xMO_3-δ (M=3d transition such as Mn and Fe) are presumed to arise through a super exchange between 3d electrons of the magnetic ions via oxygen orbitals. The magnetic structure of La_0.6Sr_0.4FeO_3-δ has been studied with neutron diffraction. Oxygen vacancies were created by annealing samples under various gases including N₂, air and mixtures of CO/CO₂. All La_0.6Sr_0.4FeO_3-δ compounds maintain the rhombohedral structure (space group R3̄c). The air- or oxygen-annealed samples have almost no oxygen …

A High Energy X-Ray And Neutron Scattering Study Of Iron Phosphate Glasses Containing Uranium, Mevlüt Karabulut, G. K. Marasinghe, C. S. Ray, Y. S. Badyal, M.-L. Saboungi, S. Shastri, D. Haeffner, George Daniel Waddill, D. E. Day

Materials Science and Engineering Faculty Research & Creative Works

The atomic structure of iron phosphate glasses containing uranium has been studied by complementary neutron and x-ray scattering techniques. by combining x-ray and neutron structure factors, detailed information about different pair interactions has been obtained. Most of the basic structural features such as coordination numbers and O-O and P-O distances in uranium containing glasses are the same as those in the base glass of batch composition 40Fe2O3-60P2O5 (mol %). However, the Fe-O distances change slightly with the addition of uranium. The observed structural parameters support a structural model in which the waste elements occupy voids in the Fe-O-P network, hence, …

Local Environment Of Iron And Uranium Ions In Vitrified Iron Phosphate Glasses Studied By Fe K And Uliii-Edge X-Ray Absorption Fine Structure Spectroscopy, Mevlüt Karabulut, G. K. Marasinghe, C. S. Ray, D. E. Day, George Daniel Waddill, P. G. Allen, C. H. Booth, J. J. Bucher, D. L. Caulder, D. K. Shuh, M. Grimsditch, M.-L. Saboungi

Materials Science and Engineering Faculty Research & Creative Works

The local structure of iron and uranium ions in a series of iron phosphate glasses with the general composition (40 - x)Fe₂O₃-xUO₂-60P₂O₅ and (1-x-y)(40Fe₂O₃-60P₂O₅)-xUO_2-y(Na₂O or CaO) was investigated using Fe K-edge and U L_III-edge x-ray absorption fine structure spectroscopy. Replacing Fe₂O₃ by UO₂ in the glass caused more distortion in the coordination environment of Fe(III) ions. Extended x-ray absorption fine structure fits revealed that the Fe-P bonds observed in the base glass also …

Preparation Of Phase Homogeneous Mn-Zn Ferrite Powder By Spray Pyrolysis, Xinyu Zhao, Baicun Zheng, Hongchen Gu, Chunzhong Li, Shi C. Zhang, P. D. Ownby

Materials Science and Engineering Faculty Research & Creative Works

Two kinds of aqueous precursor solutions are used to synthesize Mn-Zn ferrite powders: (i) nitrate (NO) precursor-derived from solutions of Mn(NO₃)₂, Zn(NO₃)₂, and Fe(NO₃)₃; and (ii) acetate (AC) precursor-derived from solutions of Mn(CH₃COOO)₂, Zn(CHCH₃COOO)₂, and Fe(NO₃)₃. The composition of the powders synthesized from the precursor AC is very uniform, whereas powders derived from the precursor NO have Mn and Zn segregated on the particle surfaces. In addition, the powders synthesized from precursor AC are solid spherical …

X-Ray Absorption, Neutron Diffraction, And Mössbauer Effect Studies Of Mnzn-Ferrite Processed Through High-Energy Ball Milling, D. J. Fatemi, V. G. Harris, Mingxing Chen, Satish K. Malik, William B. Yelon, Gary J. Long, Amitabh Mohan

Physics Faculty Research & Creative Works

MnZn-ferrite has been prepared via high-energy ball milling of elemental oxides MnO, ZnO, and α-Fe₂O₃. Neutron diffraction measurements suggest a high density of vacancies in a spinel structure. The spinel phase appears to comprise 99.8 wt % of the material in the sample milled for 40 h, with the remainder attributable to unreacted α-Fe₂O₃. The x-ray absorption near-edge structure was analyzed to provide an understanding of the charge state of the constituent Fe ions. This analysis reveals about 2/3 of Fe cations to be trivalent, increasing to about 3/4 after a 5 …

Defect Structure Of Y1-Ycaymno3 And La1-Ycaymno3. Ii. Oxidation-Reduction Behavior, J. W. Stevenson, M. M. Nasrallah, Harlan U. Anderson, Don M. Sparlin

Materials Science and Engineering Faculty Research & Creative Works

Electrical conductivity, Seebeck coefficient, and thermogravimetric behavior of compositions in the systems Y_1-yCa_yMnO₃ and Y_1-yCa_yMnO₃ were studied as functions of temperature and ambient oxygen activity in order to determine the mechanism of electrical transport and defect structure. Compositions in Y_1-yCa_yMnO₃ exhibited very slight oxygen activity-dependent behavior as the ambient oxygen activity was reduced. A defect model which includes the thermally excited disproportionation of Mn³⁺ into Mn²⁺ and Mn⁴⁺ pairs was applied to the oxygen-activity-dependent data for La_0.80Ca_0.20MnO_{3 …}

Defect Structure Of Y1-Ycaymno3 And La1-Ycaymno3. I. Electrical Properties, J. W. Stevenson, M. M. Nasrallah, Harlan U. Anderson, Don M. Sparlin

Materials Science and Engineering Faculty Research & Creative Works

Electrical conductivity and the Seebeck coefficient of compositions in the system Y_1-yCa_yMnO₃ and La_1-yCa_yMnO₃ were studied to determine the mechanism of electrical transport and defect structure. Electrical conduction appeared to occur via a small polaron hopping mechanism for compositions with 0.30 ≤ y ≤ 0.80. The Seebeck coefficient data did not support the assumption that Mn is present in Cadoped Mn perovskites only in the +3 and +4 valence states. A new defect model was developed which includes the thermally excited disproportion of Mn³⁺ and Mn⁴⁺ pairs. The …

Effects Of Sample Orientation On The Corrosion Of Zinc In Ammonium Sulfate And Sodium Hydroxide Solutions, D. Abayarathna, Edward Boyd Hale, Thomas J. O'Keefe, Y. M. Wang, D. Radovic

Physics Faculty Research & Creative Works

The corrosion and electrochemical properties of three zinc single crystal surfaces with different orientations have been investigated. In near-neutral 1 M (NH₄)₂SO₄, the corrosion rates on all three surfaces were found to be similar. However, the SEM morphologies of the corresponding corroded surfaces were markedly different from each other, but consistent with preferential attack of {1120} surfaces. In alkaline 0.5 N NaOH solution, the three sample orientations showed significantly different reactivities, with the (1120) surface exhibiting the highest reactivity and corrosion rate. Here, passivation ultimately occurred and the difference in the corrosion performance of …

Electrical Conductivity, Seebeck Coefficient And Defect Chemistry Of Ca-Doped Ycro3, G. F. Carini, Harlan U. Anderson, Don M. Sparlin, M. M. Nasrallah

Materials Science and Engineering Faculty Research & Creative Works

The electrical transport behavior and defect structure of Ca-doped YCrO₃ were studied using electrical conductivity and Seebeck coefficient measurements as a function of oxygen activity and temperature. Defect models derived from the electrical conductivity data were found to adequately relate the concentration of charge carriers to the acceptor dopant and oxygen vacancy concentrations. Thermodynamic properties were calculated and found to be consistent with the model. Activation energy and carrier mobility data were also obtained. The analysis of the electrical conductivity, Seebeck and mobility data suggest that the conduction process in Ca-doped YCrO₃ occurs via the small polaron hopping …

Defect Structure, Nonstoichiometry, And Phase Stability Of Ca-Doped Ycro3, G. F. Carini, Harlan U. Anderson, M. M. Nasrallah, Don M. Sparlin

Materials Science and Engineering Faculty Research & Creative Works

The dependence of the defect structure of Ca-doped YCrO₃ on oxygen activity and temperature was investigated by high temperature thermogravimetric measurements. Defect models developed from electrical conductivity data obtained in a previous study were used to interpret the thermogravimetric data. A correlation was found between the electrical conductivity and the thermogravimetric data which suggested that these data were concomitantly dependent on the acceptor dopant and oxygen vacancy dependance of the thermodynamic parameters. Kröger-Vink type diagrams showing the regions of stability with respect to oxygen activity and temperature were constructed. The TGA data show that Ca-doped YCrO₃ is even …

Oxidation-Reduction Behavior Of Undoped And Sr-Doped Lamno3: Defect Structure, Electrical Conductivity, And Thermoelectric Power, J. H. Kuo, Harlan U. Anderson, Don M. Sparlin

Materials Science and Engineering Faculty Research & Creative Works

Seebeck coefficient and electrical conductivity measurements were performed for undoped and Sr-doped LaMnO₃ as a function of temperature and oxygen partial pressure. The results of electrical conductivity showed typical p-type behavior. As reduction proceeded, the electrical conductivity of these LaMnO₃-based perovskites decreased with P 1 4O₂. The analysis of the electrical conductivity data was performed by extending the defect model from a previous thermogravimetric (TG) study. The measured Seebeck coefficients were found to be positive except for the most reducing conditions when the decomposition into multiple phases occurred. The Heikes formula was adopted to interpret …

High-Temperature Defect Structure Of Nb-Doped Lacro3, Chikung J. Yu, Harlan U. Anderson, Don M. Sparlin

Materials Science and Engineering Faculty Research & Creative Works

Electrical conductivity and Seebeck measurements on LaCr_0.98Nb_0.02CrO₃ show that the defect structure of the material is mainly controlled by the extrinsic electrons formed by the Nb donors through the electronic compensation process. The experimental results also indicate that this material conducts electricity via a small polaron mechanism with an electron mobility around 0.004-0.01 cm2/V sec between 1100 and 1300°C. © 1989.

Oxidation-Reduction Behavior Of Undoped And Sr-Doped Lamno3 Nonstoichiometry And Defect Structure, J. H. Kuo, Harlan U. Anderson, Don M. Sparlin

Materials Science and Engineering Faculty Research & Creative Works

Undoped and Sr-doped LaMnO₃ showed reversible oxidation-reduction behavior. These perovskites can be excess, stoichiometric or deficient in oxygen content depending on the specific conditions. Under very reducing conditions decomposition into new phases occurs. Phase stabilities for these oxides were determined. The results showed that Sr doping caused the LaMnO₃ to dissociate at higher oxygen activities than those necessary for undoped LaMnO₃. Defect models are proposed to interpret the thermogravimetric results in which metal vacancies are assumed for the oxygen excess condition and oxygen vacancies are assumed for the oxygen deficient condition. Thermodynamic properties were calculated which …

Premartensitic Anelasticity In Indium-Thallium Alloys., Manfred Wuttig, C. Y. Lei, Tetsuro Suzuki

Materials Science and Engineering Faculty Research & Creative Works

The linear and nonlinear low frequency internal friction of In-24 at. pct Tl displays a Curie-Weiss type behavior in the temperature range above the transformation temperature. The critical temperature equals the martensite start temperature. It is proposed that the origin of the observed internal friction is the diffusion-controlled interaction of substitutional atoms with the premartensitic strain modulation, tweed.

Non-Linear Oscillation, Automodulation And Anelasticity, Tetsuro Suzuki, Manfred Wuttig

Physics Faculty Research & Creative Works

The auto modulation observed in the course of internal friction is discussed as a special example of the universal nature of non-linear oscillations. Universal features of non-linear oscillations are the requirement of energy supply or negative damping and the period doubling route to chaos. The negative damping responsible for the auto modulation is described in terms of the soliton model for twinning deformation. © 1984 The Japan Society of Applied Physics.

Nonlinear Anelasticity Of Magnesium, Alexander Aning, Tetsuro Suzuki, Manfred Wuttig

Physics Faculty Research & Creative Works

An approximate solution of the equation of motion of a nonlinear anelastic reed at or near resonance is presented. The steady state solution reproduces the well-known nonlinear resonances. The solution also predicts the existence of auto modulations, i.e., self-excited modulations of the amplitude and phase at constant power of excitation of the reed. Numerical examples of such auto modulations are presented for an antisymmetric deformation potential. Experimental studies of finite amplitude oscillations of a magnesium reed vibrating at 72 and 431 Hz at room temperature confirm the existence of auto modulations. The experimental results can be semi quantitatively described in …

Measurement Of The Wear Properties Of Metallic Solids With A Falex Lubricant Testing Machine, Edward Boyd Hale, Chun-Ping John Meng, Ronald A. Kohser

Physics Faculty Research & Creative Works

A modified Falex Lubricant Testing Machine has been used to determine wear properties of metallic solids. In particular, wear mass loss, wear volume loss, wear rates, and other parameters have been determined for a basic steel, as heat treated and after ion implantation. Wear rate improvements of more than an order of magnitude were found in a nickel-chrome steel (SAE 3135) implanted with 2.5x10¹⁷ N⁺₂/cm². Wear tests were conducted with a cylinder-in-groove geometry in a mild lubricating oil with loads greater than 540 N, which corresponded to pressures which exceeded 10⁸N/m^{2 …}

Phaseautomodulation In Magnesium, Alexander Aning, Tetsuro Suzuki, Manfred Wuttig

Physics Faculty Research & Creative Works

No abstract provided.