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Title: Fabrication and Characterization of Nonlinear Optical Ceramics for Random Quasi-Phase-Matching.
Creator: Chen, Xuan, Gaume, Romain, Richardson, Kathleen, Challapalli, Suryanarayana, Sohn, Yongho, Kuebler, Stephen, University of Central Florida
Abstract / Description: A number of technologies rely on the conversion of short laser pulses from one spectral domain to another. Efficient frequency conversion is currently obtained in ordered nonlinear optical materials and requires a periodic spatial modulation of their nonlinear coefficient which results in a narrow bandwidth. One can trade off efficiency for more spectral bandwidth by relaxing the strict phase-matching conditions and achieve nonlinear interaction in carefully engineered disordered crystalline...
Show moreA number of technologies rely on the conversion of short laser pulses from one spectral domain to another. Efficient frequency conversion is currently obtained in ordered nonlinear optical materials and requires a periodic spatial modulation of their nonlinear coefficient which results in a narrow bandwidth. One can trade off efficiency for more spectral bandwidth by relaxing the strict phase-matching conditions and achieve nonlinear interaction in carefully engineered disordered crystalline aggregates, in a so-called random quasi-phase-matching (rQPM) process. In this dissertation, we examine appropriate fabrication pathways for (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMN-PT) and ZnSe transparent ceramics for applications in the mid-IR. The main challenge associated with the fabrication of high transparency PMN-PT ceramics is to avoid the parasitic pyrochlore phase. The most effective method to suppress the formation of this undesired phase is to use magnesium niobate (MgNb2O6) as the starting material. We have found that, contrary to commercially available lead oxide powders, nanopowders synthesized in our lab by the combustion method help improve the densification of ceramics and their overall optical quality. The effects of dopants on the microstructure evolution and phase-purity control in PMN-PT ceramics are also investigated and show that La3+ helps control grain-growth and get a pure perovskite phase, thereby improving the samples transparency. With large second order susceptibility coefficients and wide transmission window from 0.45 to 21 (&)#181;m, polycrystalline zinc selenide is also an ideal candidate material for accessing the MWIR spectrum through rQPM nonlinear interaction. We have investigated non-stoichiometric heat-treatment conditions necessary to develop adequate microstructure for rQPM from commercial CVD-grown ZnSe ceramics. We have been able to demonstrate the world's first optical parametric oscillation (OPO) based on rQPM in ZnSe transparent ceramic, enabling broadband frequency combs spanning 3-7.5 (&)#181;m.
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Date Issued: 2018
Identifier: CFE0007748, ucf:52403
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0007748

Title: Simultaneous Measurement of Isotope-free Tracer and Interdiffusion Coefficients in Sandwich Type Diffusion Couples.
Creator: Schulz, Esin, Sohn, Yongho, Bai, Yuanli, Florczyk, Stephen, Coffey, Kevin, Orlovskaya, Nina, University of Central Florida
Abstract / Description: The experimental determination of the tracer or self-diffusion coef?cient as a function of composition can be quite burdensome in alloys since separate measurements must be carried out for each alloy composition. A new formalism recently developed by I.V. Belova, N.S. Kulkarni, Y.H. Sohn and G.E. Murch, based on linear response theory combined with the Boltzmann(-)Matano method allows determination of tracer and interdiffusion coef?cients simultaneously from a single, isotope-free solid to...
Show moreThe experimental determination of the tracer or self-diffusion coef?cient as a function of composition can be quite burdensome in alloys since separate measurements must be carried out for each alloy composition. A new formalism recently developed by I.V. Belova, N.S. Kulkarni, Y.H. Sohn and G.E. Murch, based on linear response theory combined with the Boltzmann(-)Matano method allows determination of tracer and interdiffusion coef?cients simultaneously from a single, isotope-free solid to solid diffusion couple experiment. In this study, for the first time, an experimental investigation with an analytical approach based on the new formalism has been carried out in the binary Cu-Ni system. Pure Cu and Ni thin films were deposited in between several binary diffusion couples with varying terminal alloy compositions (such as Cu, Cu-25Ni, Cu-50Ni, Cu-75Ni, Ni). Diffusion couples were then annealed at 800(&)deg;C, 900(&)deg;C and 1000(&)deg;C. After annealing, the couples were water quenched, cross-sectioned, and prepared for compositional characterization. Scanning Electron Microscopy was employed to examine the interdiffusion zone. Energy Dispersive X-ray Spectroscopy was conducted to obtain concentration profiles for quantitative analysis. The superposition of the concentration profiles of thin film and interdiffusion were analyzed for the simultaneous determination of tracer and interdiffusion coefficients. The tracer diffusion coefficient of Cu, tracer diffusion coefficient of Ni and inter-diffusion coefficients simultaneously determined using the experimental methodology based on the novel formalism derived, and produced results consistent with previously reported values determined independently by radiotracer and interdiffusion experiments.
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Date Issued: 2018
Identifier: CFE0007368, ucf:52101
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0007368

Title: Characterization of Anisotropic Mechanical Performance of As-Built Additively Manufactured Metals.
Creator: Siddiqui, Sanna, Gordon, Ali, Raghavan, Seetha, Bai, Yuanli, Sohn, Yongho, University of Central Florida
Abstract / Description: Additive manufacturing (AM) technologies use a 3D Computer Aided Design (CAD) model to develop a component through a deposition and fusion layer process, allowing for rapid design and geometric flexibility of metal components, for use in the aerospace, energy and biomedical industries. Challenges exist with additive manufacturing that limits its replacement of conventional manufacturing techniques, most especially a comprehensive understanding of the anisotropic behavior of these materials...
Show moreAdditive manufacturing (AM) technologies use a 3D Computer Aided Design (CAD) model to develop a component through a deposition and fusion layer process, allowing for rapid design and geometric flexibility of metal components, for use in the aerospace, energy and biomedical industries. Challenges exist with additive manufacturing that limits its replacement of conventional manufacturing techniques, most especially a comprehensive understanding of the anisotropic behavior of these materials and how it is reflected in observed tensile, torsional and fatigue mechanical responses. As such, there is a need to understand how the build orientation of as-built additively manufactured metals, affects mechanical performance (e.g. monotonic and cyclic behavior, cyclically hardening/softening behavior, plasticity effects on fatigue life etc.); and to use constitutive modeling to both support experimental findings, and provide approximations of expected behavior (e.g. failure surfaces, monotonic and cyclic response, correlations between tensile and fatigue properties), for orientations and experiments not tested, due to the expensive cost associated with AM. A comprehensive framework has been developed to characterize the anisotropic behavior of as-built additively manufactured metals (i.e. Stainless Steel GP1 (SS GP1), similar in chemical composition to Stainless Steel 17-4PH), through a series of mechanical testing, microscopic evaluation and constitutive modeling, which were used to identify a reduced specimen size for characterizing these materials. An analysis of the torsional response of additively manufactured Inconel 718 has been performed to assess the impact of build orientation and as-built conditions on the shearing behavior of this material. Experimental results from DMLS SS GP1 and AM Inconel 718 from literature were used to constitutively model the material responses of these additively manufactured metals. Overall, this framework has been designed to serve as standard, from which build orientation selection can be used to meet specific desired industry requirements.
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Date Issued: 2018
Identifier: CFE0007097, ucf:52883
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0007097

Title: Diffusion and reaction in selected uranium alloy system.
Creator: Huang, Ke, Sohn, Yongho, An, Linan, Xu, Chengying, Coffey, Kevin, Heinrich, Helge, University of Central Florida
Abstract / Description: U-Mo metallic fuels with Al alloys as the matrix/cladding are being developed as low enriched uranium fuels under the Reduced Enrichment for Research and Test Reactor (RERTR) program. Significant interactions have been observed to occur between the U-Mo fuel and the Al alloy during fuel processing and irradiation. U-Zr metallic fuels with stainless steel claddings have been developed for the generation IV sodium fast reactor (SFR). The fuel cladding chemical interaction (FCCI) induced by the...
Show moreU-Mo metallic fuels with Al alloys as the matrix/cladding are being developed as low enriched uranium fuels under the Reduced Enrichment for Research and Test Reactor (RERTR) program. Significant interactions have been observed to occur between the U-Mo fuel and the Al alloy during fuel processing and irradiation. U-Zr metallic fuels with stainless steel claddings have been developed for the generation IV sodium fast reactor (SFR). The fuel cladding chemical interaction (FCCI) induced by the interdiffusion of components was also observed. These interactions induce deleterious effects on the fuel system, such as thinning of the cladding layer, formation of phases with undesirable properties, and thermal cracking due to thermal expansion mismatches and changes in molar volume. The interaction between the fuel and the cladding involves multi-component interdiffusion. To determine the ternary interdiffusion coefficients using a single diffusion couple, a new method based on regression via the matrix transformation approach is proposed in this study. This new method is clear in physical meaning and simple in mathematical calculation. The reliability and accuracy of this method have been evaluated through application to three case studies: a basic asymptotic concentration profile, a concentration profile with extrema and a smoothed concentration profile with noise. Generally, this new method works well in all three cases.In order to investigate the interdiffusion behavior in U-Mo alloys, U vs. Mo diffusion couples were assembled and annealed in the temperature range of 650 to 1000(&)deg;C. The interdiffusion microstructures and concentration profiles were examined via scanning electron microscopy (SEM) and electron probe microanalysis (EPMA), respectively. Interdiffusion coefficients and activation energies were calculated as functions of temperature and Mo composition. The intrinsic diffusion coefficients of U and Mo at the marker composition were also determined. The activity of U and the thermodynamic factor of the U-Mo alloy have been calculated using the ideal solution, the regular solution, and the subregular solution models based on the molar excess Gibbs free energy of the U-Mo alloy. The calculated intrinsic diffusivities of U and Mo along with the thermodynamic factor of the U-Mo alloy were employed to estimate the atomic mobilities and the vacancy wind effects of U and Mo according to Manning's description.To explore potential diffusion barrier materials for reducing the fuel cladding chemical interaction between the U-Mo fuel and the Al alloy matrix/cladding, the interdiffusion behavior between U-Mo alloys and Mo, Zr, Nb and Mg were systematically studied. U-10wt.%Mo vs. Mo, Zr and Nb diffusion couples were annealed in the temperature range from 600 to 1000(&)deg;C. A diffusion couple between U-7wt.%Mo and Mg was annealed at 550(&)deg;C for 96 hours. SEM and transmission electron microscopy (TEM) were applied to characterize the microstructure of the interdiffusion zone. X-ray energy dispersive spectroscopy (XEDS) and EPMA were utilized to examine the concentration redistribution and the phase constituents. For the U-Mo vs. Mo diffusion couples, the interdiffusion coefficients at high Mo concentrations ranging from 22 to 32 at.%Mo were determined for the first time. In the U-Mo vs. Zr diffusion couples, the Mo2Zr phase was found at the interface. The diffusion paths were estimated and investigated according to the Mo-U-Zr ternary phase diagram. Thermal cracks and pure U precipitates were found within the diffusion zone in the U-Mo vs. Nb system. The growth rate of the interdiffusion zone was found to be lower by about 103 times for Zr, 105 times for Mo and 106 times for Nb compared to those observed in the U-10wt.%Mo vs. Al or Al-Si systems. For the diffusion couple of U-Mo vs. Mg, the U-Mo was bonded very well to the Mg and there was negligible diffusion observed even after 96 hours annealing at 550(&)deg;C.For a more fundamental understanding of the complex diffusion behavior between U-Zr fuels and their stainless steel claddings, U vs. Fe, Fe-15wt.%Cr and Fe-15wt.%Cr-15wt.%Ni diffusion couples were examined to investigate the interdiffusion behaviors between U and Fe and the effects of the alloying elements Cr and Ni. The diffusion couples were annealed in the temperature range from 580 to 700(&)deg;C for various times. Two intermetallic phases, U6Fe and UFe2, developed in all of the diffusion couples with the U6Fe layer growing faster than the UFe2 layer. For the diffusion couples of U vs. Fe, extrinsic growth constants, intrinsic growth constants, integrated interdiffusion coefficients and activation energies in each phase were calculated. The results suggest that U6Fe impeded the growth of UFe2, and the boundary condition change caused by the allotropic transformation of U played a role in the growth of the U6Fe and UFe2 layers. The reasons why U6Fe grew much faster than UFe2 are also discussed. The additions of Cr and Ni into Fe affected the growth rates of U6Fe and UFe2. The solubility of Cr and Ni in U6Fe and UFe2 were determined, and it was found that Cr diffused into U more slowly than Fe or Ni.
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Date Issued: 2012
Identifier: CFE0004548, ucf:49238
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0004548

Title: First Principles Studies of Pattern Formations and Reactions on Catalyst Surfaces.
Creator: Le, Duy, Rahman, Talat, Roldan Cuenya, Beatriz, Schelling, Patrick, Sohn, Yongho, University of Central Florida
Abstract / Description: This dissertation undertakes theoretical research into the adsorption, pattern formation, and reactions of atoms, molecules, and layered materials on catalyst surfaces. These investigations are carried out from first-principles calculations of electronic and geometric structures using density functional theory (DFT) for predictions and simulations at the atomic scale. The results should be useful for further study of the catalytic activities of materials and for engineering functional...
Show moreThis dissertation undertakes theoretical research into the adsorption, pattern formation, and reactions of atoms, molecules, and layered materials on catalyst surfaces. These investigations are carried out from first-principles calculations of electronic and geometric structures using density functional theory (DFT) for predictions and simulations at the atomic scale. The results should be useful for further study of the catalytic activities of materials and for engineering functional nanostructures.The first part of the dissertation focuses on systematic first-principles simulations of the energetic pathways of CO oxidation on the Cu2O(100) surface. These simulations show CO to oxidize spontaneously on the O-terminated Cu2O(100) surface by consuming surface oxygen atoms. The O-vacancy on Cu2O(100) then is subsequently healed by dissociative adsorption of atmospheric O2 molecules.The second part discusses the pattern formation of hydrogen on two and three layers of Co film grown on the Cu(111) surface. It is found that increasing the pressure of H2 changes the hydrogen structure from 2H-(2 x 2) to H-p(1 x 1) through an intermediate structure of 6H-(3 x 3).The third part compares the results of different ways of introducing van der Waals (vdW) interactions into DFT simulations of the adsorption and pattern formation of various molecules on certain substrates. Examinations of the physisorption of five nucleobases on graphene and of n-alkane on Pt(111) demonstrate the importance of taking vdW interactions into account, and of doing so in a way that is best suited to the particular system in question. More importantly, as the adsorption of 1,4 diaminebenzene molecules on Au(111) shows inclusion of vdW interactions is crucial for accurate simulation of the pattern formation.The final part carries out first-principles calculations of the geometric and electronic structure of the Moire pattern of a single layer of Molybdenum disulfide (MoS2) on Cu(111). The results reveal three possible stacking types. They also demonstrate that the MoS2 layer to be chemisorbed, albeit weakly, and that, while Cu surface atoms are vertically disordered, the layer itself is not strongly buckled.
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Date Issued: 2012
Identifier: CFE0004224, ucf:48991
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0004224

Title: Direct measurement of thicknesses, volumes or compositions of nanomaterials by quantitative atomic number contrast in high-angle annular dark-field scanning transmission electron microscopy.
Creator: Yuan, Biao, Heinrich, Helge, Sohn, Yongho, Coffey, Kevin, Fang, Jiyu, Roldan Cuenya, Beatriz, University of Central Florida
Abstract / Description: The sizes, shapes, volumes and compositions of nanoparticles are very important parameters determining many of their properties. Efforts to measure these parameters for individual nanoparticles and to obtain reliable statistics for a large number of nanoparticles require a fast and reliable method for 3-D characterization. In this dissertation, a direct measurement method for thicknesses, volumes or compositions of nanomaterials by quantitative atomic number contrast in High-Angle Annular...
Show moreThe sizes, shapes, volumes and compositions of nanoparticles are very important parameters determining many of their properties. Efforts to measure these parameters for individual nanoparticles and to obtain reliable statistics for a large number of nanoparticles require a fast and reliable method for 3-D characterization. In this dissertation, a direct measurement method for thicknesses, volumes or compositions of nanomaterials by quantitative atomic number contrast in High-Angle Annular Dark-Field (HAADF) Scanning Transmission Electron Microscopy (STEM) is presented. A HAADF detector collects electrons scattered incoherently to high angles. The HAADF signal intensity is in first-order approximation proportional to the sample thickness and increases with atomic number. However, for larger sample thicknesses this approach fails. A simple description for the thickness dependence of the HAADF-STEM contrast has been developed in this dissertation. A new method for the calibration of the sensitivity of the HAADF detector for a FEI F30 transmission electron microscope (TEM) is developed in this dissertation. A nearly linear relationship of the HAADF signal with the electron current is confirmed. Cross sections of multilayered samples provided by TriQuint Semiconductors in Apopka, FL, for contrast calibration were obtained by focused ion-beam (FIB) preparation yielding data on the interaction cross section per atom.To obtain an absolute intensity calibration of the HAADF-STEM intensity, Convergent Beam Electron Diffraction (CBED) was performed on Si single crystals. However, for samples prepared by the focused ion beam technique, CBED often significantly underestimates the sample thickness. Multislice simulations from Dr. Kirkland's C codes are used for comparison with experimental results. TEM offers high lateral resolution, but contains little or no information on the thickness of samples. Thickness maps in energy-filtered TEM (EFTEM), CBED and tilt series are so far the only methods to determine thicknesses of particles in TEM. In this work I have introduced the use of wedge-shaped multilayer samples prepared by FIB for the calibration of HAADF-STEM contrasts. This method yields quantitative contrast data as a function of sample thickness. A database with several pure elements and compounds has been compiled, containing experimental data on the fraction of electrons scattered onto the HAADF detector for each nanometer of sample thickness. The use of thick samples reveals an increased signal at the interfaces of high- and low-density materials. This effect can be explained by the transfer of scattered electrons from the high density material across the interface into the less-absorbing low-density material. The calibrations were used to determine concentration gradients in nanoscale Fe-Pt multilayers as well as thicknesses and volumes of individual Au-Fe, Pt, and Ag nanoparticles. Volumes of nanoparticles with known composition can be determined with accuracy better than 15%. Porosity determination of materials becomes available with this method as shown in an example of porous Silicon.?
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Date Issued: 2012
Identifier: CFE0004464, ucf:49355
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0004464

Title: Corrosion behaviour of AISI 304 stainless steel in contact with eutectic salt for concentrated solar power plant applications.
Creator: Ahmed, Omar, Sohn, Yongho, Mohajeri, Nahid, Coffey, Kevin, Fang, Jiyu, University of Central Florida
Abstract / Description: In response to the extensive energy demands on national and global levels, concentrated solar power (CSP) plants are designed to harness and convert solar energy to electricity. For such green energy application, robust, reliable and durable materials for CSP constructions are required. The corrosion resistance is among many parameters to consider in these thermal-electrical stations such as for pipes and storage tanks in CSP. In this investigation, the corrosion behavior of AISI 304...
Show moreIn response to the extensive energy demands on national and global levels, concentrated solar power (CSP) plants are designed to harness and convert solar energy to electricity. For such green energy application, robust, reliable and durable materials for CSP constructions are required. The corrosion resistance is among many parameters to consider in these thermal-electrical stations such as for pipes and storage tanks in CSP. In this investigation, the corrosion behavior of AISI 304 stainless steel (18 wt. % Cr, 8 wt. % Ni) with the heat transfer fluid, also known as solar salt, has been examined. The ternary eutectic salt mixture with the composition, 53 wt. % KNO3, 40 wt. % NaNO2, and 7 wt. % NaNO3, that melts at 142(&)deg;C, has a potential use in CSP as a heat transfer fluid. The solar salt was prepared for this corrosion study from reagent grades of high purity nitrites and nitrates. Samples of AISI 304 stainless steel were sectioned from a sheet stock of the alloy and exposed to solar salt at 530(&)deg;C in air at 1 atmospheric pressure. After test intervals of 250, 500, and 750 hours in total immersion condition, AISI 304 stainless steel samples have developed a scale of corrosion products made up of multiple oxides. X-ray diffraction and scanning electron microscopy with X-ray energy-dispersive spectroscopy were employed to examine the extent of corrosion and identify the corrosion products. Transmission electron microscopy was used to verify the corrosion products identity via electron diffraction patterns. Oxides of iron were found to be the primary corrosion products in the presence of the molten alkali nitrates-nitrite salt mixture because of the dissolution of the protective chromium oxide (Cr2O3) scale formed on AISI 304 stainless steel coupons. The corrosion scale was uniform in thickness and made up of sodium iron oxide (NaFeO2), iron oxide, hematite (Fe2O3), and chromium-iron oxide (Cr,Fe)2O3 solid solution. The latter was found near the AISI 304 stainless steel. This indicates that the scale formed, particularly on the upper layers with presence of sodium iron oxide and iron oxide, hematite, is protective, and forms an effective barrier against penetration of fused solar salt. At the alloy interface with the bulk corrosion scale, the corrosion process induced a compositional modification in the grains located at the interface. There are iron rich and iron depleted grains at the interface if compared to the nominal iron content of the alloy. The mode of attack is identified as uniform at the test temperature of 530(&)deg;C, showing a parabolic behavior with a parabolic rate constant (Kp) equals to 1.08(&)#215;10^(-17)(m2/sec). By extrapolation, annual corrosion rate is estimated to reach 0.784 mils per year. Corrosion behavior of AISI 304 stainless steel is discussed in terms of thermodynamics and reaction paths.
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Date Issued: 2013
Identifier: CFE0004969, ucf:49587
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0004969

Title: Atomic-scale simulation of physical and chemical processes during space weathering and planet formation.
Creator: Quadery, Abrar, Schelling, Patrick, Britt, Daniel, Peale, Robert, Kara, Abdelkader, Sohn, Yongho, University of Central Florida
Abstract / Description: We investigate the mechanisms of space weathering and dust grain collisions, two topics of interests from planetary sciences, using atomic-scale simulations. Space weathering is the change in chemical and physical properties of minerals exposed to solar radiation and micrometeorite bombardment on surfaces of airless planetary bodies like the Moon and asteroids. An understanding of the connection between the surface evolution of the minerals and the underlying thermodynamic and kinetic factors...
Show moreWe investigate the mechanisms of space weathering and dust grain collisions, two topics of interests from planetary sciences, using atomic-scale simulations. Space weathering is the change in chemical and physical properties of minerals exposed to solar radiation and micrometeorite bombardment on surfaces of airless planetary bodies like the Moon and asteroids. An understanding of the connection between the surface evolution of the minerals and the underlying thermodynamic and kinetic factors is still missing. We address this issue and determine the time evolution of Frenkel defects in the silicate minerals olivine ((Mg,Fe)$_2$SiO$_4$) and orthopyroxene ((Mg,Fe)SiO$_3$) using molecular dynamics with a pair potential. Defect diffusion and clustering are observed in both the minerals. Cation diffusion occurs more readily in olivine than in orthopyroxene and leads to faster annealing in the former. In orthopyroxene, diffusion of anion defects, especially oxygen interstitials, occurs more rapidly and also exhibits anisotropy, which hinders the annealing process. This difference in defect evolution may explain the experimental observation that surface modifications due to irradiation is more pronounced in orthopyroxene than in olivine. Dust grain collision is the dominant process in the initial stage of planet formation, however, the mechanisms by which dust grains grow to larger aggregates and eventually to kilometer sized planetesimal is still not understood. We explore the role of surface chemistry in energy dissipation and grain adhesion during collision of amorphous silica (SiO$_2$) nanograins using molecular dynamics with a reactive potential, namely ReaxFF. We found nonhydroxylated amorphous silica nanoparticles stick with higher probability than their hydroxylated counterpart. This difference is attributed to the preponderance of unsatisfied dangling bonds on the dry silicate surface which facilitate bond formation during collision, and thereby provide a mechanism for energy dissipation. The speed below which sticking occurs in the dry nanograins is much higher than that found in Earth-based experiments, which suggests any experimental study of dust grain collision should take into account of the chemical environment. We probe into the nanograin collisions further and carry out atomistic simulatons of collisions of molten silica nanograins. We observed in the molten state, amorphous silica is more sticky than it is in the solid phase. This happens due to increased viscoelastic energy dissipation. The result may explain how rocky planets originated from the inner rings of the protoplanetay disks where temperatures were as high as $\sim$ 2000 K. In order to increase the range of materials that could be simulated with ReaxFF potential, and also to examine the different oxidation states of iron associated with nanophase iron formation during space weathering, we made attempt to develop ReaxFF potential for fayalite (Fe$_2$SiO$_4$). We found out fundamental limitations of ReaxFF model to describe three-component minerals. However, during the fitting process we developed a model for iron silicide (FeSi), and made attempt to improve the silica model to obtain better elastic properties. We report here the fitting processes and the observed limitations of ReaxFF model.
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Date Issued: 2017
Identifier: CFE0006907, ucf:51691
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0006907

Title: Interdiffusion, Crystallography and Mechanical Properties of Nickel Manganese Gallium Alloys.
Creator: Zhou, Le, Sohn, Yongho, Heinrich, Helge, Coffey, Kevin, An, Linan, Orlovskaya, Nina, University of Central Florida
Abstract / Description: NiMnGa Heusler alloys, functioning as either ferromagnetic shape memory alloys or mangetocaloric materials, have both practical applications and fundamental research value. The functional properties of NiMnGa alloys are closely related to the martensitic transformation from high temperature austenitic phase to low temperature martensitic phase. Alloys can be used for room temperature or high temperature applications, depending on the martensitic transformation temperature, which is...
Show moreNiMnGa Heusler alloys, functioning as either ferromagnetic shape memory alloys or mangetocaloric materials, have both practical applications and fundamental research value. The functional properties of NiMnGa alloys are closely related to the martensitic transformation from high temperature austenitic phase to low temperature martensitic phase. Alloys can be used for room temperature or high temperature applications, depending on the martensitic transformation temperature, which is compositional sensitive. The microstructure and crystallography of the martensites can be very complex but are crucial to the optimization of the material performance. In this study, for the first time, a combinatorial study by combining solid-to-solid diffusion couples and various characterization techniques was carried out to fundamentally investigate the NiMnGa ternary alloys. Phase equilibria, interdiffusion behavior, microstructural and crystallographic development, and mechanical properties in NiMnGa alloys were systematically examined. Selected diffusion couples between pure Ni, Ni25Mn75 and four ternary off-stoichiometric NiMnGa alloys (i.e., Ni52Mn18Ga30, Ni46Mn30Ga24, Ni52Mn30Ga18, Ni58Mn18Ga24 in atomic percent) were assembled and annealed at 800, 850 and 900 (&)deg;C for 480, 240 and 120 hours, respectively. The microstructure and concentration profiles of the interdiffusion zone were examined by scanning electron microscopy (SEM) equipped with energy dispersive spectroscopy (EDS). Concentration profiles across the interdiffusion zone were further quantified by electron probe micro analysis (EPMA). Detailed microstructure and crystallography of the austenite and martensite were investigated using transmission electron microscopy (TEM). TEM thin foils were prepared by using focused ion beam (FIB) in situ lift out (INLO) technique, which is able to select desired composition from diffusion couples. The mechanical properties, namely reduced elastic modulus and hardness, as a function of composition were assessed via nanoindentation. Solubility values obtained for various phases were mostly consistent with the existing isothermal phase diagrams, but the phase boundary of the ?(Mn) + ? two-phase region was slightly modified. In addition, equilibrium compositions for the ?(Ni) and ?' phases at 900 (&)deg;C were also determined for the respective two-phase regions. Both austenitic and martensitic phases were found at room temperature in each diffusion couple with a clear interphase boundary. The compositions at the interfaces corresponded close to valence electron concentration (e/a) of 7.6, but decreased to lower values when Mn concentration increased to more than 35 at. %. Average effective interdiffusion coefficients for the ? phase over various compositional ranges were determined and reported in the light of temperature-dependence. Ternary interdiffusion coefficients were also determined and examined to assess the ternary diffusional interactions among Ni, Mn and Ga. Ni was observed to interdiffuse the fastest, followed by Mn then Ga. Interdiffusion flux of Ni also has strong influences on the interdiffusion of Mn and Ga with large and negative cross interdiffusion coefficients. The main ternary interdiffusion coefficients exhibited minimum values near 52 at. % Ni concentration. Extensive TEM analyses have been performed for the study of microstructure and crystallography of austenite and martensite from all diffusion couples. Crystallographic variations in martensitic phase, including non-modulated (NM) martensite, modulated (5M or 7M) martensite, were found in the diffusion couples. The 5M and 7M martensites were only found near the interface between austenite and martensite, corresponding to compositions with lower e/a ratio. The NM martensites were found mostly away from the interface region, with high e/a ratios. The tetragonality ratio (c/a) for NM martensite generally increases with e/a ratio, but also depended on the composition. All martensitic microstructure consists of twinned variants with different orientations that were documented using electron diffraction. The twinning relationship along with the c/a ratio was correlated to martensitic transformation temperature. In addition, pre-martensitic state has been clearly observed in the cubic austenitic phase region, with distinctive tweed microstructure originating from the local lattice distortions. Mechanical properties including reduced elastic modulus (Er) and hardness (H) as a function of composition were measured and analyzed by nanoindentation. A decrease of Er and H was observed with Mn or Ni substituting Ga, and Ni substituting Mn for the austenitic phase. However, an opposite trend was found for the martensitic phase. The softening of the elastic constants near the vicinity of martensitic transformation contributed to the sharp decrease in Er and H near the interface region. The measured Er and H had larger scatter for the martensitic phase than those for the austenitic phase. The scatters observed were attributed to the martensitic variants with different orientations. Contribution from the variation in grain orientation or shape memory effect was determined to be small in this investigation.
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Date Issued: 2016
Identifier: CFE0006204, ucf:51108
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0006204

Title: Scandia and ceria stabilized zirconia based electrolytes and anodes for intermediate temperature solid oxide fuel cells: Manufacturing and properties.
Creator: Chen, Yan, Orlovskaya, Nina, An, Linan, Chen, Quanfang, Sohn, Yongho, Raghavan, Seetha, Huang, Xinyu, University of Central Florida
Abstract / Description: Scandia and ceria stabilized zirconia (10 mol% Sc2O3 (-) 1 mol% CeO2 (-) ZrO2, SCSZ) has superior ionic conductivity in the intermediate temperature range for the operation of solid oxide fuel cells, but it does not exhibit good phase stability in comparison with yttria stabilized zirconia (8 mol% Y2O3 (-) ZrO2, YSZ). To maintain high ionic conductivity and improve the stability of the electrolyte, layered structures with YSZ outer layers and SCSZ inner layers were designed, along with the...
Show moreScandia and ceria stabilized zirconia (10 mol% Sc2O3 (-) 1 mol% CeO2 (-) ZrO2, SCSZ) has superior ionic conductivity in the intermediate temperature range for the operation of solid oxide fuel cells, but it does not exhibit good phase stability in comparison with yttria stabilized zirconia (8 mol% Y2O3 (-) ZrO2, YSZ). To maintain high ionic conductivity and improve the stability of the electrolyte, layered structures with YSZ outer layers and SCSZ inner layers were designed, along with the referential electrolytes containing pure SCSZ or YSZ. The electrolytes were manufactured by tape casting, laminating, and pressureless sintering techniques. After sintering, while the thickness of YSZ outer layers remained constant at ~30 ?m, the thickness of inner layers of SCSZ for the 3-, 4- and 6-layer designs varied at ~30, ~60 and ~120 ?m, respectively. Selected characterizations were employed to study the structure, morphology, impurity content and the density of the electrolytes. Furthermore, in situ X-ray diffraction, neutron diffraction and Raman scattering were carried out to study the phase transition and lattice distortion during long-term annealing at 350 (&)deg;C and 275 (&)deg;C for SCSZ and YSZ, respectively, where the dynamic damping occurred when Young's modulus was measured.In YSZ/SCSZ electrolytes, thermal residual stresses and strains were generated due to the mismatch of coefficients of thermal expansion from each layer of different compositions. They could be adjusted by varying the thickness ratios of each layer in different designs of laminates. The theoretical residual stresses have been calculated for different thickness ratios. The effect of thermal residual stress on the biaxial flexural strength was studied in layered electrolytes. The biaxial flexure tests of electrolytes with various layered designs were performed using a ring-on-ring method at both room temperature and 800 (&)deg;C. The maximum principal stress during fracture indicated an increase of flexural strength in the electrolytes with layered structure at both temperatures in comparison with the electrolytes without compositional gradient. Such an increase of strength is the result of the existence of residual compressive stresses in the outer YSZ layer. In addition, Weibull statistics of the strength values were built for the layered electrolytes tested at room temperature, and the effect of thermal residual stresses on Weibull distribution was established. The calculation of residual stress present at the outer layers was verified. The high ionic conductivity was maintained with layered electrolyte designs in the intermediate temperature range. It was also established that the ionic conductivity of layered electrolytes exhibited 7% (-) 11% improvement at 800 (&)deg;C due to the stress/strain effects, and the largest improvements in a certain electrolyte was found to nearly coincide with the largest residual compressive strain in the outer YSZ layer.In addition to the study of layered electrolytes, mechanical properties of porous Ni/SCSZ cermet were studied. The anode materials were reduced by 65 wt% NiO (-) 35 wt% SCSZ (N65) and 50 wt% NiO (-) 50 wt% SCSZ (N50) porous ceramics in the forming gas. Young's modulus as well as strength and fracture toughness of non-reduced and reduced anodes has been measured, both at room and high temperatures. High temperature experiments were performed in the reducing environment of forming gas. It was shown that while at 700 (&)deg;C and 800 (&)deg;C the anode specimens exhibited purely brittle deformation, a brittle-to-ductile transition occurred at 800 (-) 900 (&)deg;C, and the anode deformed plastically at 900 (&)deg;C. Fractography of the anode specimens were studied to identify the fracture modes of the anodes tested at different temperatures.
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Date Issued: 2013
Identifier: CFE0005090, ucf:50750
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0005090

Title: X-ray Scattering Investigations of Metallic Thin Films.
Creator: Warren, Andrew, Coffey, Kevin, Sohn, Yongho, Suryanarayana, Challapalli, Heinrich, Helge, Barmak, Katayun, Toney, Michael, University of Central Florida
Abstract / Description: Nanometric thin films are used widely throughout various industries and for various applications. Metallic thin films, specifically, are relied upon extensively in the microelectronics industry, among others. For example, alloy thin films are being investigated for CMOS applications, tungsten films find uses as contacts and diffusion barriers, and copper is used often as interconnect material. Appropriate metrology methods must therefore be used to characterize the physical properties of...
Show moreNanometric thin films are used widely throughout various industries and for various applications. Metallic thin films, specifically, are relied upon extensively in the microelectronics industry, among others. For example, alloy thin films are being investigated for CMOS applications, tungsten films find uses as contacts and diffusion barriers, and copper is used often as interconnect material. Appropriate metrology methods must therefore be used to characterize the physical properties of these films. X-ray scattering experiments are well suited for the investigation of nano-scaled systems, and are the focus of this doctoral dissertation. Emphasis is placed on (1) phase identification of polycrystalline thin films, (2) the evaluation of the grain size and microstrain of metallic thin films by line profile analysis, and (3) the study of morphological evolution in solid/solid interfaces.To illustrate the continued relevance of x-ray diffraction for phase identification of simple binary alloy systems, Pt-Ru thin films, spanning the compositional range from pure Pt to pure Ru were investigated. In these experiments, a meta-stable extension of the HCP phase is observed in which the steepest change in the electronic work function coincides with a rapid change in the c/a ratio of the HCP phase.For grain size and microstrain analysis, established line profile methods are discussed in terms of Cu and W thin film analysis. Grain sizes obtained by x-ray diffraction are compared to transmission electron microscopy based analyses. Significant discrepancies between x-ray and electron microscopy are attributed to sub-grain misorientations arising from dislocation core spreading at the film/substrate interface. A novel "residual" full width half max parameter is introduced for examining the contribution of strain to x-ray peak broadening. The residual width is subsequently used to propose an empirical method of line profile analysis for thin films on substrates.X-ray reflectivity was used to study the evolution of interface roughness with annealing for a series of Cu thin films that were encapsulated in both SiO2 and Ta/SiO2. While all samples follow similar growth dynamics, notable differences in the roughness evolution with high temperature ex-situ annealing were observed. The annealing resulted in a smoothing of only one interface for the SiO2 encapsulated films, while neither interface of the Ta/SiO2 encapsulated films evolved significantly. The fact that only the upper Cu/SiO2 interface evolves is attributed to mechanical pinning of the lower interface to the rigid substrate. The lack of evolution of the Cu/Ta/SiO2 interface is consistent with the lower diffusivity expected of Cu in a Cu/Ta interface as compared to that in a Cu/SiO2 interface. The smoothing of the upper Cu/SiO2 interface qualitatively follows that expected for capillarity driven surface diffusion but with notable quantitative deviation.
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Date Issued: 2013
Identifier: CFE0004770, ucf:49784
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0004770

Title: Beneficial Utilization of Municipal Solid Waste Incineration Ashes as Sustainable Road Construction Materials.
Creator: Tasneem, Kazi, Nam, Boo Hyun, Chopra, Manoj, Reinhart, Debra, Sohn, Yongho, University of Central Florida
Abstract / Description: Incineration of municipal solid waste (MSW) is common for energy recovery, and management of municipal solid waste incineration (MSWI) ashes has received a growing attention around the world. In the U.S., generation of MSW has increased up to 65% since 1980, to the current level of 251 million tons per year with 53.8% landfilled, 34.5% recycled and composted, and 11.7% incinerated with energy recovery. In the process of incineration, MSWI ash is being produced as byproducts; about 80 to 90%...
Show moreIncineration of municipal solid waste (MSW) is common for energy recovery, and management of municipal solid waste incineration (MSWI) ashes has received a growing attention around the world. In the U.S., generation of MSW has increased up to 65% since 1980, to the current level of 251 million tons per year with 53.8% landfilled, 34.5% recycled and composted, and 11.7% incinerated with energy recovery. In the process of incineration, MSWI ash is being produced as byproducts; about 80 to 90% of the MSWI ash is bottom ash (BA) and 10 to 20% is fly ash (FA) by weight. The current practice of the U.S. is to combine both BA and FA to meet the criteria to qualify as non-hazardous, and all combined ashes are disposed in landfills.European countries have utilized MSWI BA as beneficial construction materials by separating it from FA. The FA is mostly limited to landfill disposal as hazardous material due to its high content of toxic elements and salts. BA has been actively recycled in the areas of roadbed, asphalt paving, and concrete products in many of European and Asian countries. In those countries, recycling programs (including required physical properties and environmental criteria) of ash residue management have been developed so as to encourage and enforce the reuse of MSWI ashes instead of landfill disposal. Moreover, many studies have demonstrated the beneficial use of MSWI ashes as engineering materials with minimum environmental impacts.On the other hand, the U.S. has shown a lack of consistent and effective management plans, as well as environmental regulations for the use of MSWI ashes., Due to persistent uncertainty of engineering properties and inconsistency in the Federal and State regulations in the U.S., however, the recycling of the MSWI ashes has been hindered and they are mostly disposed in landfills.In this research work, current management practice, existing regulations, and environmental consequences of MSWI ashes utilization are comprehensively reviewed worldwide and nationwide with an emphasis of the potential area of its utilization in asphalt paving and concrete product. This research also entails a detailed chemical and microstructural characterization of MSWI BA and FA produced from a Refuse Derived Fuel (RDF) facility in Florida so that the MSWI ash is well characterized for its beneficial uses as construction materials.The material characterization includes Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDS), and X-ray Diffraction (XRD) techniques. In addition, leaching experiments have been conducted to investigate the environmental properties (e.g. leachate concentration) of BA and ash-mixed hot mix asphalt (HMA) and Portland cement concrete (PCC). Leaching results reveals the reduced leaching potential of toxic material from MSWI ashes while incorporated in HMA and PCC. Lastly, a preliminary experimental approach has been devised for the vitrification of FA which is a promising thermal process of transferring material into glassy state with higher physical and chemical integrity to reduce toxicity so that utilization of FA can be possible.
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Date Issued: 2014
Identifier: CFE0005425, ucf:50404
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0005425

Title: Interdiffusion and Impurity Diffusion in Magnesium Solid Solutions.
Creator: Kammerer, Catherine, Sohn, Yongho, Coffey, Kevin, Suryanarayana, Challapalli, Gordon, Ali, University of Central Florida
Abstract / Description: Magnesium, being lightweight, offers potential to be developed into extensive structural applications. The transportation segment has particular interest in Mg and Mg alloy for applications where reduced vehicle weight is proportional to increased fuel efficiency. Aluminum and zinc are two of the most common alloying elements in commercial Mg alloys. They improve the physical properties of Mg through solid solution strengthening and precipitation hardening. Diffusion plays a key role in the...
Show moreMagnesium, being lightweight, offers potential to be developed into extensive structural applications. The transportation segment has particular interest in Mg and Mg alloy for applications where reduced vehicle weight is proportional to increased fuel efficiency. Aluminum and zinc are two of the most common alloying elements in commercial Mg alloys. They improve the physical properties of Mg through solid solution strengthening and precipitation hardening. Diffusion plays a key role in the kinetics of and microstructural development during solidification and heat treatment. However, there is limited diffusion data available for Mg and Mg alloys. In particular, because Al is mono-isotopic, tracer diffusion data is not available. Interdiffusion of Mg solid solution with Zn also does not exist in literature. The diffusional interaction of Al and Zn in Mg solid solution at temperatures ranging from 623 (-) 723K was examined using solid-to-solid diffusion couple method. The objective of this thesis is two-fold: first, is the examination of interdiffusion in the Mg solid solution phase of the binary Mg-Al and Mg-Zn systems; second, is to explore non-conventional analytical methods to determine impurity diffusion coefficients. The quality of diffusion bonding was examined by optical microscopy and scanning electron microscopy with X-ray energy dispersive spectroscopy, and concentration profiles were determined using electron probe microanalysis with pure standards and ZAF matrix correction. Analytical methods of concentration profiles based on Boltzmann-Matano analysis for binary alloys are presented along with compositional dependent interdiffusion coefficients. As the concentration of Al or Zn approaches the dilute ends, an analytical approach based on the Hall method was employed to estimate the impurity diffusion coefficients.Zinc was observed to diffuse faster than Al, and in fact, the impurity diffusion coefficient of Al was smaller than the self-diffusion coefficient of Mg. In the Mg solid solution with Al, interdiffusion coefficients increased by an order of magnitude with an increase in Al concentration. Activation energy and pre-exponential factor for the average effective interdiffusion coefficient in Mg solid solution with Al was determined to be 186.8 KJ/mole and 7.69 x 10-1 m^2/sec. On the other hand, in the Mg solid solution with Zn, interdiffusion coefficients did not vary significantly as a function of Zn concentration. Activation energy and pre-exponential factor for the average effective interdiffusion coefficient in Mg solid solution with Zn was determined to be 129.5 KJ/mole and 2.67 x 10-4 m^2/sec. Impurity diffusion coefficients of Al in Mg was determined to have activation energy and pre-exponential factor of 144.1 KJ/mole and 1.61 x 10-4 m^2/sec. Impurity diffusion coefficients of Zn in Mg was determined to have activation energy and pre-exponential factor of 109.8 KJ/mole and 1.03 x 10-5 m^2/sec. Temperature and composition-dependence of interdiffusion coefficients and impurity diffusion coefficients are examined with respect to reported values in literature, thermodynamic factor, ?, diffusion mechanisms in hexagonal close packed structure, and experimental uncertainty.
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Date Issued: 2013
Identifier: CFE0004699, ucf:49851
Format: Document (PDF)
PURL: http://purl.flvc.org/ucf/fd/CFE0004699

Diffusion (6)	+ -
interdiffusion (6)	+ -
Interdiffusion (4)	+ -
TEM (4)	+ -
diffusion (4)	+ -

Aluminum (3)	+ -
MMC (3)	+ -
Magnesium (3)	+ -
thermal barrier coatings (3)	+ -
Characterization (2)	+ -
Direct Metal Laser Sintering (2)	+ -
Intermetallics (2)	+ -
Nanoindentation (2)	+ -
Raman (2)	+ -
Residual stress (2)	+ -
Thermal Barrier Coatings (2)	+ -
Uranium (2)	+ -
aluminum (2)	+ -
composite (2)	+ -
diffusion coefficient (2)	+ -
impurity diffusion (2)	+ -
kinetics (2)	+ -
metal matrix composite (2)	+ -
microstructure (2)	+ -
molybdenum (2)	+ -
residual stress (2)	+ -
stress (2)	+ -
uranium (2)	+ -
zirconium (2)	+ -
(Pt (1)	+ -

University of Central Florida (53)	+ -
Sohn, Yongho (46)	+ -
Coffey, Kevin (23)	+ -
Heinrich, Helge (6)	+ -
Suryanarayana, Challapalli (6)	+ -

An, Linan (5)	+ -
Fang, Jiyu (5)	+ -
Challapalli, Suryanarayana (4)	+ -
Gaume, Romain (4)	+ -
Gordon, Ali (4)	+ -
Orlovskaya, Nina (4)	+ -
Raghavan, Seetha (4)	+ -
Sohn, Yong-ho (4)	+ -
Sohn, Yong-Ho (3)	+ -
Bai, Yuanli (2)	+ -
Florczyk, Stephen (2)	+ -
Hofmeister, Clara (2)	+ -
Kammerer, Catherine (2)	+ -
Kapat, Jayanta (2)	+ -
Park, Young Joo (2)	+ -
Perez, Emmanuel (2)	+ -
Richardson, Kathleen (2)	+ -
Roldan Cuenya, Beatriz (2)	+ -
Schelling, Patrick (2)	+ -
Shoulders, William (2)	+ -
Ahmed, Omar (1)	+ -
Bargraser, Carmen (1)	+ -
Barmak, Katayun (1)	+ -
Brennan, Sarah (1)	+ -
Britt, Daniel (1)	+ -

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