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    X-ray Diffraction Studies of Amorphous Materials

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    Genre
    Thesis/Dissertation
    Date
    2013
    Author
    Palma, Joseph John
    Advisor
    Martoff, Charles Jeffrey
    Committee member
    Riseborough, Peter
    Yuen, Tan
    Myer, George H.
    Department
    Physics
    Subject
    Physics
    Physics, Condensed Matter
    Empirical Potential Structure Refinement
    Energy-dispersive X-ray Diffraction
    Material Characterization
    Wide-angle X-ray Diffraction
    X-ray Physics
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/2086
    
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    DOI
    http://dx.doi.org/10.34944/dspace/2068
    Abstract
    This thesis presents a study on two types of X-ray diffraction methodologies applied to the characterization of amorphous materials. The purpose of this study was to assess the feasibility of measuring the diffractive spectrum of amorphous materials by Energy-Dispersive X-ray Diffraction (EDXRD) utilizing Cadmium Zinc Telluride detectors. The total scattering intensity (coherent plus incoherent scatter) spectra precisely measured by high-energy Wide-Angle X-ray Scattering (WAXS) were compared to the EDXRD spectra to determine the level of agreement between the two techniques. The EDXRD spectra were constructed by applying a spectra fusing technique which combined the EDXRD spectra collected at different scattering angles rendering a continuous total scattering spectrum. The spectra fusing technique extended the momentum transfer range of the observed scattered spectrum beyond the limitations of the X-ray source and CZT detection efficiencies. Agreement between the WAXS and fused EDXRD spectra was achieved. In addition, this thesis presents the atomic pair correlation functions and coordination numbers of the first coordination shell for four hydrogen peroxide solutions of varying mass concentrations using Empirical Potential Structural Refinement (EPSR). The results are compared to the state-of-the art ad initio quantum mechanical charge field molecular dynamics (QMCF MD) model of the hydrogen peroxide in solution to support the model's predictions on why hydrogen peroxide is stable in water. The EPSR results using the coherent scattering intensity calculated from the WAXS data set predicts a hydration shell of 6.4 molecules of water surrounding hydrogen peroxide. The results also indicate that hydrogen peroxide is more likely to behave as a proton donor than acceptor. These findings are in agreement with QMCF MD model of aqueous hydrogen peroxide.
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