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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 40 for “"Pair Distribution Function"”.
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Three Particle Effects in the Pair Distribution Function for Helium-4 Gas
Made available in DSpace on 2015-05-12T21:41:44Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 6808126.PDF: 3301878 bytes, checksum: 5d5bbaf019ddb2ac87575167eb31e594 (MD5) Previous issue date: 1967
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Fingerprinting analysis of non-crystalline pharmaceutical compounds using high energy X-rays and the total scattering pair distribution function
… high energy X-rays coupled with total scattering pair distribution function (TSPDF) and fingerprinting analysis to investigate the local structures of non-crystalline pharmaceutical compounds. The high energy X-rays allow us to experimentally collect diffuse scattering intensities, which contain …
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Path integral calculation of the three-particle direct and exchange contributions to the pair distribution function and of the third virial coefficient for He4 gas
Submitted by William Weathers (weathrs2@illinois.edu) on 2012-04-05T21:44:13Z No. of bitstreams: 1 1971_jacobson.pdf: 3649658 bytes, checksum: 504357d3cab20b2c302b26311f1170d6 (MD5)
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Path Integral Calculation of the Three-Particle Direct and Exchange Contributions to the Pair Distribution Function and of the Third Virial Coefficient for Helium-4 Gas
Made available in DSpace on 2015-05-12T22:38:45Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 7206964.PDF: 3288849 bytes, checksum: f742ad98be8d79bae04f8badd098e144 (MD5) Previous issue date: 1971
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A molecular dynamics investigation of a free surface of liquid argon
… is found to be of a non-monotonic form. The pair distribution function in the surface is also determined and compared to radial distribution functions of the interior liquid. The surface tension and surface energy are also obtained and are found to be in agreement with generally accepted …
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Application of Radial Distribution Functions to Diffraction and Imaging Data: Interfacial Structures, Amorphous, Disordered Materials
… of this thesis is the application of radial and pair distribution function analysis to materials characterisation problems for nanotechnology. These concepts are introduced in Chapter 1, and the associated methods are described in Chapter 2. Chapter 3 details the first of the results which …
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On the Kirkwood superposition approximation
… superposition approximation for the triplet distribution function is used in the Born-Green equation for the pair distribution function of a liquid, the fourth virial coefficient is given incorrectly. In view of this, two suggestions for improving the approximation have been investigated. A …
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Synthesis and oxidation behavior of Cr alloyed uranium borides at high temperatures
… synchrotron X- ray Powder Diffraction (XRD) and Pair Distribution Function (PDF) analysis with in-situ heating. The methods and challenges in synthesizing uranium boride and chromium- and yttrium-alloyed uranium boride, as well as the consequential thermophysical and oxidation properties of these …
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Extreme Disorder in Metal–Organic Frameworks
Metal–organic frameworks are emerging as a highly functional class of hybrid materials. Once believed to be rigid and well-ordered structures, a growing number of studies are proving this is not always the case. This thesis focuses on the atomic structure, physical properties and formation …
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Resolving the Structure, Morphology, and Trace Metal Association of Nanominerals: The Case for Schwertmannite
… techniques such as powder x-ray diffraction and pair distribution function (PDF) analysis of synchrotron data, in its ability to discern multiple phases within poorly crystalline nanominerals. Based on extensive HRTEM observations of both natural and synthetic schwertmannite samples, the authors …
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DISORDERING IN PYROCHLORE PHASES FOR RADIONUCLIDES DISPOSAL: A MULTISCALE STRUCTURE STUDY
… synthesis and structural changes as a function of chemical composition are studied through High-resolution X-ray Diffraction (HR-XRD), laboratory Raman spectroscopy and the analysis of Pair Distribution Function (PDF). Cation antisite and anion Anti-Frenkel defects accumulate at the …
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Structural and chemical characterization of complex nanomaterials at atomic resolution
… Pd, and Ag). With the use of Cs-STEM and atomic pair distribution function (PDF) measurements it was determined that the Au, Pt and Ir nanocrystals were more crystalline than their Ag, Pd and Rh analogues and that the 3M series was capable of imparting its crystal structure onto the atoms from …
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Molecular Dynamics and X-ray Powder Diffraction Simulations: Investigation of nano-polycrystalline microstructure at the atomic scale coupling local structure configurations and X-ray powder Diffraction techniques
… To this purpose the new concept of Directional - Pair Distribution Function (D-PDF) was developed. D-PDFs calculated from equilibrated atomistic simulations provide a representation of the strain field which is directly comparable with the results of traditional LPA (e.g. Williamson-Hall plot and …
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Microstructure and residual stress in hydrogenated amorphous silicon (a-Si:H) layers
… has been experimentally determined using the pair correlation function, calculated using Fourier transformation of the scattered intensity. Indication of the residual stress in the layers was obtained using the conventional sin²ψ method, normally used and especially developed for …
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Hydrolysis and aqueous corrosion of silicate and aluminosilicate glasses via ab initio molecular dynamics simulation
… intermediate-range order properties embedded in pair distribution function, coordination number, bond-angle, and bond-length distribution are analyzed in detail to delineate subtle variation caused due to hydrolysis. The calculated interatomic bonding and charge transfer are compared and …
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Diffraction Between the Spots: Scanning Electron Diffraction of Beam-sensitive Disordered Materials
… Nonetheless, these disordered materials are functionally complex and require characterisation. Their lack of crystallinity poses not only fundamental questions about how to best describe such structures, but also blunts the typically precise tools of crystallography in describing atomic …
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Hafnium Metal-Organic Frameworks: Formation Routes and Defect Engineering
… nanosheets or nanowires gives a wide range of functionalities for real-world applications. The deliberate introduction of defects into a MOF, or ‘defect engineering’, is a particularly significant method of modifying its properties. The UiO family of MOFs, comprising hafnium or zirconium …
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Structure, morphology and reaction mechanisms of novel electrode materials for lithium-ion batteries
… behaviour. This motivated us to employ the pair distribution function (PDF) technique to probe the local structure. The analyses show the displacements of V3+ form trimers. A structure model for the stoichiometric LiVO2 incorporating the V3+ distortion was constructed and refined, to assist …
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Local structure analysis of solid state ionic conductors, perovskite-derived structures by NMR and computational studies
… first, computational methods, such as density functional theory (DFT), gauge including projector augmented wave (GIPAW), cluster expansion (CE) and Monte Carlo simulations (MC); second, experimental methods, such as nuclear magnetic resonance (NMR), X-ray scattering (both powder diffraction and …
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Local structure of hybrid metal-halide perovskites
… in direct- ing the crystal structure. Density functional theory calculations confirmed the experimental observations of the hybrid and inorganic mixed-halide systems. The findings are consis- tent with the formation of an orientational glass on the MA+ sublattice. Temperature and composition …
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