Title from PDF of title page (University of Missouri--Columbia, viewed on Feb 15, 2010). The entire thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file; a non-technical public abstract appears in the public.pdf file. Dissertation advisor: Dr. Ping Yu. Vita. Includes bibliographical references.

As materials get reduced in size down to the nanoscale it becomes more complex to characterize them. In this regard transmission electron microscopy has been extensively used to better characterize and understand the mechanical behavior of materials at the nanoscale, although there are various contrast mechanisms that can be used in a TEM micrograph. Focusing in particular on diffraction contrast, we know that dislocation lines are interpreted based on how the displacement field of a dislocation in an infinite crystal influences contrast. However, from a practical standpoint most of the samples that are used in microscopy are of a finite size. Thus, it is important to understand the change in contrast of a screw dislocation by taking into account the effect of crystal size. A MATLAB program has been written to simulate contrast in the TEM of a screw dislocation, taking into account the modified displacement fields for finite size crystals. The effect of reducing crystal size and the effect of microscopic parameters, such as the deviation parameter and g.b diffraction conditions have been also analyzed. / text

Zinc oxide surfaces have been of considerable interest because of their favorable properties, such as high electron mobility, good transparency, large electronic breakdown field and wide bandgap. Knowing the surface structure of ZnO is the key to better understand the above phenomena and to further develop its applications. In this thesis, the Patterson Function was evaluated by inversion of LEED I-V spectra at multiple incident angles to determine the surface structure of the ZnO(0001) polar surface. The sample was prepared by degassing and then 15 cycles of argon sputtering and annealing. The experimental LEED I-V spectra from multiple incident angles were taken from the sample. After processing the data by a macro program in OPTIMAS and a Matlab program, a clean Patterson Function map showing the inter-atomic pair distances was obtained. It was then compared with the simulated Patterson Function map of the proposed 1×1 bare surface model. As a result, the spots positions in the simulated Patterson Function map matched well with that of the experimental Patterson Function map. On the other hand, the LEED I-V curve fitting work was done by the surface science group of City University of Hong Kong. Six models were proposed by them and normal incidence theoretical LEED I-V spectra were calculated to fit with the experimental LEED I-V curves provided by us. Among the six models 2×2 Zn point defect model was fitted to be the best model with the R-factor 0.244. We also compared the multiple scattering simulated Patterson Function map of 2×2 Zn point defect model with the experimental one to verify the validity of the model. As a result, the model fit the experimental data. So we conclude that in general 1×1 model support the order part, and 2×2 top layer Zn defect model best fits the random missing part. / published_or_final_version / Physics / Master / Master of Philosophy

X-ray diffraction (XRD) has become one of the most powerful techniques for crystal structure studies and phase composition identifications. In this thesis, using the quantitative XRD (QXRD) technique to assist the development of reliable engineering strategies of stabilizing hazardous lead pollutants into ceramic matrix and resource recovery will be introduced. Metal stabilization strategies have been sought to replace the traditional disposal methods for the management of waste metal sludge. To demonstrate the unique capability of QXRD in monitoring the lead incorporation behavior, different ceramic precursors was used to react with lead oxide to investigating metal transformation mechanisms during the sintering process. When heating with alumina, influences of Pb/Al molar ratio, temperature, and treatment time on lead incorporation efficiency on the formation of PbAl2O4and PbAl12O19phasesweresuccessfully revealed by QXRD. Moreover, the influence of silica on lead stabilization effect was analyzed by blending amorphous SiO2 and quartz with -Al2O3 as the precursors. The results suggest that both silica precursors could crystallochemically incorporate lead into the lead feldspar (PbAl2Si2O8) structure in significant quantities. In addition, by sintering clay-based precursors with lead oxide, a complete lead incorporation into lead feldspar occurred above 950℃. Lead glass-ceramics were produced by thermally treating waterworks sludge with lead oxide, and amorphous contents in the products were quantified using QXRD. When hematite was used as a Fe-rich precursor to treat lead oxide, three types of lead ferrite crystals were observed and quantitatively determined. Furthermore, the mechanism of incorporating lead-zinc tailing with P-rich municipal waste sludge ash was investigated under different thermal conditions. By detailed X-ray diffraction analysis, Pb was crystallochemically incorporated into the Ca5.5Pb4.5(PO4)6(OH)2 crystalline structure and Zn was stabilized into Zn(Al0.5Fe1.5)O4 spinel phase. The stability of lead in all the product phases was evaluated byprolonged acid leaching, and the results indicated the lower intrinsic lead leachability of the product phases. The progress in optimizing experimental parameters in resource recovery suggest an opportunity of using QXRD technique to investigate the feasibility of extracting Pb from CRT and recycling P by struvite precipitation. A novel process of thermal reduction treatment with the addition of metallic iron (Fe(0)) to recover lead from cathode ray tube (CRT) funnel glass was introduced. The optimal operational parameters for the thermal extraction of lead from CRT glass were determined by QXRD technique as 50 wt.% Fe addition, heating at 700 °C for 30 min. Struvite crystallization for phosphorus recovery from wastewaters has gained strong attention. While the aspects of application and modeling have been widely studied, the phase composition of recovered phosphorus products was rarely reported. The obtained high degree of accuracy supports the validity of Rietveld method for the quantification of both amorphous and crystal phases in the products. QXRD results suggest the amount of increase of struvite in the products with the elevated N/P molar ratio from 0.2/1 to 1.2/1. All the results have demonstrated the capability of QXRD in contributing to the advancements of both material and environmental technologies. / published_or_final_version / Civil Engineering / Doctoral / Doctor of Philosophy

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Polythiophenes have shown potential as inexpensive organic semiconductors because of their charge mobility properties. Small changes in structures can change the electronic and optical properties. Because oligothiophenes demonstrate the same electronic properties, have better solubility, and are easier to purify without defects, oligothiophenes are used as models for the polythiophenes. X-ray diffraction is an accepted method for studying the structure and arrangement of atoms in oligothiophenes; however, XRD requires crystalline solids for analysis. Obtaining suitable crystals can be difficult. In this paper, two crystallization techniques, vapor diffusion and zone sublimation, and the results are discussed. Raman spectroscopy, a type of vibrational spectroscopy, will give information about the structure of a molecule and can act as the molecular fingerprint of the molecule. Raman spectroscopy does not require crystalline solids and provides a relatively fast analysis. If the Willets lab can characterize the oligothiophenes by Raman spectroscopy, demonstrate distinguishable spectra for the different morphologies, and correlate this to the X-ray diffraction data, Raman spectroscopy will be an easier and faster means for analyzing the oligothiophenes. / text

published_or_final_version / abstract / toc / Physics / Master / Master of Philosophy

published_or_final_version / Physics / Master / Master of Philosophy

published_or_final_version / Physics / Master / Master of Philosophy