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Dissertations / Theses on the topic 'Powder X-ray diffraction (XRD)'

Author: Grafiati

Published: 11 December 2022

Last updated: 31 July 2025

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1

Favero, Marco. "Modern in-situ XRD investigations on C3S-C3A-GY systems." Doctoral thesis, Università degli studi di Padova, 2013. http://hdl.handle.net/11577/3423113.

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The origin of cement, employed as a binding material, can be attributed to Romans who found that a mixture of lime and crushed volcanic ashes was able to set under water, the resistance being increased along the time, in a way completely different to any other material. Since that age, a huge amount of different kind of cements have been produced to satisfy the request of different mechanical behaviors. To deeply understand the mechanisms that lead to the development of mechanical strength, reaction kinetics that occur during the hydration process must be known. Nowadays we can affirm that cem

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2

Hinrichsen, Bernd. "Two-dimensional X-ray powder diffraction." [S.l. : s.n.], 2007. http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-33946.

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3

Hamman, David. "A holistic view on the impact of gold and uranium mining on the Wonderfonteinspruit / David Hamman." Thesis, North-West University, 2012. http://hdl.handle.net/10394/8155.

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4

Theiss, Frederick L. "Removal of iodine using LDH technology." Thesis, Queensland University of Technology, 2016. https://eprints.qut.edu.au/100206/11/Frederick_Theiss_Thesis.pdf.

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This project has investigated the removal of iodine species from wastewater using LDH technology. This research focused on initial laboratory scale experiments to assess the suitability of this methodology as a cost effective means of treating water contaminated with radioiodine from industrial and medical wastes.

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5

Barnett, Stephanie Jayne. "X-ray powder diffraction studies of ettringite and related systems." Thesis, Staffordshire University, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.244708.

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6

Tremayne, Maryjane. "Ab initio structure determination from X-ray powder diffraction data." Thesis, University of St Andrews, 1995. http://hdl.handle.net/10023/6503.

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Many important crystalline solids cannot be prepared in the form of single crystals of sufficient size and quality for single crystal X-ray diffraction studies, and in such cases it is essential that structural information can be extracted from powder diffraction data. In this thesis, a number of crystal structures have been determined directly from X-ray powder diffraction data recorded on a conventional laboratory instrument, and the limitations of this technique explored using both conventional and new more sophisticated methods of structure solution. This work has focussed mainly on the mo

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7

McBride, Lorraine. "Determination of organic crystal structures by X ray powder diffraction." Thesis, University of Strathclyde, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.248694.

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8

Rodriguez, Asiloe Jasmina Mora. "High resolution powder diffraction studies of molecular solids." Thesis, Keele University, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321299.

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9

Genetu, Teggen Linda. "Material identification using X-ray diffraction." Thesis, Mittuniversitetet, Institutionen för elektronikkonstruktion, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-37122.

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This study reviews the theoretical and experimental aspects of the X-ray diffraction (XRD) technique and evaluates its use in identifying toxic elements or compounds in waste that has been incinerated. Many industries incinerate materials that contain large significant amounts of toxic elements, and these elements should be identified and re-moved to reduce environmental pollution. The aim of this project is to identify the elemental content of an incinerated ash sample, and to recommend a proper identification method when using XRD. Here, we test two ash samples (raw ash without any treatment

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10

Bell, A. M. T. "Structural studies using synchrotron X-ray powder diffraction and other techniques." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596545.

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Chapter 1 gives an introduction to X-ray and neutron powder diffraction and the use of these techniques for crystal structure determination and refinement. The Rietveld structure refinement method is described and examples of different methods of structure determination from powder diffraction data are given. The techniques of EXAFS and Mössbauer spectroscopy, which were used to provide additional structural information, are also introduced. Chapter 2 describes the different radiation sources and experimental techniques used in this work. Chapter 3 describes a structural study of magnetite, Fe

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11

Seaton, Colin Cormack. "Novel methods of structure determination from X-ray powder diffraction data." Thesis, University of Birmingham, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.396462.

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The determination of crystal structures from powder diffraction data is a field that is rapidly expanding due to a range of computational and experimental developments. A major driving force of this expansion is the continuing development of direct space methods of structure solution. This work will show the development of the program POSSUM as a suite of direct space structure determination methods and its subsequent successful application to a number of molecular organic and inorganic materials whose crystal structures were previously unknown. Direct space methods utilise global optimisation

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12

Day, Sarah Joanne. "Studies of cosmic dust analogues using synchrotron X-ray powder diffraction." Thesis, Keele University, 2014. http://eprints.keele.ac.uk/1215/.

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The structural evolution of cosmic dust analogues has been investigated using in situ synchrotron X-ray powder diffraction (SXPD) at the Diamond Light Source. Amorphous Mg/Ca silicates are produced as analogues of cosmic dust using a modified sol-gel method. They are studied under non-ambient temperature and pressure conditions using in situ powder diffraction, complemented by FTIR and Raman spectroscopy. The solid-state mineralisation of amorphous grains is observed by thermal annealing and the results of this allow the environmental conditions leading to the formation of crystalline dust gra

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13

Bright, Andrew G. "Mechanistic Insights into the Stabilisation of Biopharmaceuticals using Glycine Derivatives. The Effect of Glycine Derivatives on the Crystallisation, Physical Properties and Behaviour of Commonly used Excipients to Stabilise Antigens, Adjuvants and Proteins in the Solid State." Thesis, University of Bradford, 2015. http://hdl.handle.net/10454/15943.

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This dissertation has focused on studying the effect of four glycine derivatives on the solid state properties of mannitol, glycine, and sucrose when freeze dried into blended mixtures. The primary goal was to assess their value for use in the stabilisation of vaccines in the solid state, by examining key physical and chemical characteristics, which have been documented to be beneficial to the stabilisation of biopharmaceutical formulations. The novel excipients; dimethyl glycine, and trimethyl glycine, were shown to retard the crystallisation and increase the overall glass transition temperat

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14

Leonardi, Alberto. "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." Doctoral thesis, Università degli studi di Trento, 2012. https://hdl.handle.net/11572/368091.

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Atomistic simulations based on Molecular Dynamics (MD) were used to model the lattice distortions in metallic nano-polycrystalline microstructures, with the purpose of supporting the analysis of the X-ray powder diffraction patterns with a better, atomic level understanding of the studied system. Complex microstructures were generated with a new modified Voronoi tessellation method which provides a direct relation between generation parameters and statistical properties of the resulting model. MD was used to equilibrate the system: the corresponding strain field was described both in the core

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15

Leonardi, Alberto. "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." Doctoral thesis, University of Trento, 2012. http://eprints-phd.biblio.unitn.it/843/1/PhDThesis_ALeonardi.pdf.

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Atomistic simulations based on Molecular Dynamics (MD) were used to model the lattice distortions in metallic nano-polycrystalline microstructures, with the purpose of supporting the analysis of the X-ray powder diffraction patterns with a better, atomic level understanding of the studied system. Complex microstructures were generated with a new modified Voronoi tessellation method which provides a direct relation between generation parameters and statistical properties of the resulting model. MD was used to equilibrate the system: the corresponding strain field was described both in the cor

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16

Wilkinson, Angus P. "Some applications of synchrotron X-ray powder diffraction to solid-state chemistry." Thesis, University of Oxford, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302908.

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17

Wang, Te-Kang. "A powder X-ray diffraction study of two aluminum-lithium based alloys." Thesis, Monterey, California. Naval Postgraduate School, 1991. http://hdl.handle.net/10945/43736.

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Approved for public release; distribution is unlimited.<br>The microstructures of solution treated, quenched and aged A1-2.5 wt. %Li and A1-2.0 wt.%Li-2.76 wt.%Mg-1.03 wt.%Cu alloys were studied by powder X- ray diffraction. The as-quenched alloys showed extensive X-ray line broadening due to particle size effects and the intensity measurements indicated a significant amount ordering in the as-quenched state. These results were interpreted using a 'spinodal ordering' model which suggests that A1-Li-based alloys order during quenching and then spinodally decompose into regions of order and diso

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18

Chan, Fung Choy. "Powder X-ray diffraction studies of structural and kinetic aspects of polymorphism." Thesis, King's College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.327050.

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19

Sitepu, Husinsyah. "Characterisation of preferred orientation in crystalline materials by x-ray powder diffraction." Thesis, Curtin University, 1991. http://hdl.handle.net/20.500.11937/1897.

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Texture, i.e. preferred orientation, can cause large systematic errors in quantitative analysis of crystalline materials using x-ray powder diffraction (XRPD) data. Various mathematical forms have been proposed for the application of preferred orientation corrections. The most promising of these appears to be the single-parameter March (1932) model proposed by Dollase (1986).Li and O'Connor (1989) applied the March model to determine the level of preferred orientation in various gibbsites using two procedures. The first involved the Rietveld (1969) least squares pattern-fitting method. Each pa

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20

Sitepu, Husinsyah. "Characterisation of preferred orientation in crystalline materials by x-ray powder diffraction." Curtin University of Technology, School of Physical Sciences, 1991. http://espace.library.curtin.edu.au:80/R/?func=dbin-jump-full&object_id=10554.

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Texture, i.e. preferred orientation, can cause large systematic errors in quantitative analysis of crystalline materials using x-ray powder diffraction (XRPD) data. Various mathematical forms have been proposed for the application of preferred orientation corrections. The most promising of these appears to be the single-parameter March (1932) model proposed by Dollase (1986).Li and O'Connor (1989) applied the March model to determine the level of preferred orientation in various gibbsites using two procedures. The first involved the Rietveld (1969) least squares pattern-fitting method. Each pa

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21

Griffith, Kent Joseph. "Atomic and electronic structure of complex metal oxides during electrochemical reaction with lithium." Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/271191.

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Lithium-ion batteries have transformed energy storage and technological applications. They stand poised to convert transportation from combustion to electric engines. The discharge/charge rate is a key parameter that determines battery power output and recharge time; typically, operation is on the timescale of hours but reducing this would improve existing applications and open up new possibilities. Conventionally, the rate at which a battery can operate has been improved by synthetic strategies to decrease the solid-state diffusion length of lithium ions by decreasing particle sizes down to t

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22

Aziz, Fauziah Haji. "Indexing and structural studies of materials by high-resolution X-ray powder diffraction." Thesis, University of Surrey, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.232903.

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23

Docherty, Andrea. "Crystal structure solution and refinement of pharmaceutical molecules using x-ray powder diffraction." Thesis, University of Strathclyde, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.399726.

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24

Ren, Zhe. "Nanomechanics : combining mechanical testing in situ with focused X-ray diffraction on a synchroton beamline." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4387.

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Les nanostructures ont des propriétés mécaniques qui diffèrent de celles des matériaux massifs. La compréhension des propriétés mécaniques aux échelles nanométriques requièrent la mise en place d’essais mécaniques combinés à des observations structurales. Au cours de cette thèse nous avons développé un microscope à force atomique (AFM) dédié permettant de solliciter mécaniquement un nano-objet unique sur une ligne de lumière synchrotron. Les possibilités offertes par cette nouvelle approche expérimentale sont démontrées sur deux exemples de sollicitation mécanique in situ: (i) la nanoindentati

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25

Atkins, Alison J. "Solid state studies of ternary oxides and sulphides." Thesis, University of Nottingham, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.320791.

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26

McDowell, John Christopher. "Preparation characterisation and stability of selected high critical temperature ceramic superconductors." Thesis, University of Ulster, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.260854.

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27

Smith, Thomas. "Studies of p-type semiconductor photoelectrodes for tandem solar cells." Thesis, Loughborough University, 2014. https://dspace.lboro.ac.uk/2134/14522.

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Photoelectrodes and photovoltaic devices have been prepared via multiple thin film deposition methods. Aerosol assisted chemical vapour deposition (AACVD), electrodeposition (ED), chemical bath deposition (CBD) and doctor blade technique (DB) have been used to deposit binary and ternary metal oxide films on FTO glass substrates. The prepared thin films were characterised by a combination of SEM (Scanning Electron Microscopy), powder X-ray diffraction, mechanical strength tests and photochemical measurements. Nickel oxide (NiO) thin films prepared by AACVD were determined to have good mechanica

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28

Mohamed, Zakiah. "Relationships Among Structure, Magnetism and State of Charge in Positive Electrode Materials for Metal-Ion Batteries." Thesis, The University of Sydney, 2015. http://hdl.handle.net/2123/14438.

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Polyanionic framework materials containing 3d transition metals such as iron, cobalt and manganese are attractive candidates as electrodes in lithium and sodium ion batteries due to their thermal stability, long cycle life and environmental friendliness. LiFePO4 is already used in some commercial lithium ion batteries as a positive electrode material where these are key attributes, but it still has lower energy density and higher costs compared to the more commonly used LiCoO2. This thesis describes a combined physical properties and magnetic structures some of these materials, aimed at improv

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29

Edwards, Clare M. "Applications of high-pressure spectroscopic and powder x-ray diffraction techniques to inorganic materials." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape10/PQDD_0005/NQ44419.pdf.

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30

Edwards, Clare M. "Application of high-pressure spectroscopic and powder X-ray diffraction techniques to inorganic materials." Thesis, McGill University, 1998. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=37544.

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The vibrational spectra (IR, Raman) of (eta6-C 6H5CO2CH3)Cr(CO)3, (eta 6-C6H5CO2CH3)Cr(CO) 2(CS), [Pt(NH3)4][PtCl4] (MGS), [Pt(ND 3)4] [PtCl4] (MGS-D), [Pt(NH 3)4][PtBr4] (MGS-Br), ReH7(dppe) (dppe = 1,2-bis(diphenylphosphino)ethane) and CpCo(C64H4) (Cp = cyclopentadiene) have been studied under pressures up to &sim;45 kbar. The magnitude and direction of the pressure-induced shift of the Raman-active nu(CO) and nu(CS) vibrational modes of (eta6-C6H 5CO2CH3)Cr(CO)3 and (eta6 -C6H5CO2CH3)Cr(CO) 2(CS) indicate an increase in the amount of pi-backbonding to the CO and CS ligands, under pressure,

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31

Taylor, Ryan. "Structural insights into pharmaceutical solids from synchrotron and laboratory x-ray powder diffraction data." Thesis, University of Strathclyde, 2012. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=25783.

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Structural insights into a wide range of pharmaceutically relevant solids, including pharmaceutical salts, co-crystals and amorphous solids have been gained through the use of X-ray powder diffraction techniques. By combining global optimisation methods with high-quality powder diffraction data collected in the laboratory or at a synchrotron radiation source, the crystal structures of pharmaceutically relevant materials were solved successfully and reproducibly. The crystal structures which were solved are moderately complex, and at the midpoint of the complexity that can be routinely tackled

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32

Intisar, Amir. "A portable CCD array detector for in-situ analysis of powder samples using combined X-ray diffraction/X-ray fluorescence techniques." Thesis, Brunel University, 2010. http://bura.brunel.ac.uk/handle/2438/4401.

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This work describes the design, development and testing of a portable charge-coupled device detector system to be used for the simultaneous collection of X-ray diffraction and X-ray fluorescence data from powdered samples. The detector was designed for both terrestrial and extra-terrestrial applications that require in-situ analysis of samples, where access to a laboratory instrument is restricted. The detector system incorporates 4 e2v technologies CCD30-11 devices, employing multi-phase pinned technology for low noise operation. Geometrical calculations and thermal studies concerning the des

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33

Strusevich, Dmitry. "Development of in-situ synchrotron X-ray powder diffraction techniques for studies of catalytic systems." Thesis, Birkbeck (University of London), 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.497909.

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34

Smith, Elaine D. L. "Combined molecular modelling and powder X-ray diffraction for crystal structure solution of organic materials." Thesis, Heriot-Watt University, 2004. http://hdl.handle.net/10399/249.

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35

Guo, Peng. "Structure Determination and Prediction of Zeolites : A Combined Study by Electron Diffraction, Powder X-Ray Diffraction and Database Mining." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-127750.

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Zeolites are crystalline microporous aluminosilicates with well-defined cavities or channels of molecular dimensions. They are widely used for applications such as gas adsorption, gas storage, ion exchange and catalysis. The size of the pore opening allows zeolites to be categorized into small, medium, large and extra-large pore zeolites. A typical zeolite is the small pore silicoaluminophosphate SAPO-34, which is an important catalyst in the MTO (methanol-to-olefin) process. The properties of zeolite catalysts are determined mainly by their structures, and it is therefore important to know th

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36

Fowkes, Amelia Jane. "High resolution powder neutron diffraction in solid state inorganic chemistry." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.299525.

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37

Hou, Weimin. "A novel method for the determination of single crystal elastic constants using powder X-ray diffraction." Thesis, University of Ottawa (Canada), 2002. http://hdl.handle.net/10393/6338.

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The elastic properties of a material have long been a subject of interest in materials science and physics. Especially, a complete determination of the single crystal compliance and stiffness tensor is of great importance, as the single crystal elastic tensor provides a complete description of the elastic properties of a material. There are numerous materials that are only available in polycrystalline form. Many of these polycrystalline materials are of great interest, such as the polycrystalline materials synthesized under high pressure conditions, for which the elastic properties under high

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38

Soleilhavoup, Anne. "Structural studies on functional materials using solid-state NMR, powder X-ray diffraction and DFT calculations." Thesis, Durham University, 2009. http://etheses.dur.ac.uk/8/.

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Analytical and theoretical techniques were used in this work for structural studies of framework materials. One and two dimensional 31P and 17O solid state NMR experiments highlight subtle thermally induced structural changes in (MoO2)2P2O7 pyrophosphate, tungsten trioxide WO3 and negative thermal expansion ZrW2O8. DFT methods using CASTEP software to calculate 31P and 17O NMR parameters are performed on these structures and discussed in comparison to experimental results, published structures and thermal mechanisms.

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39

Stoner, Troy A. "Preparation of Extinction Free Gamma Ti-51at.%Al Alloy Powder and Characterization by X-ray Diffraction." Thesis, Monterey, California. Naval Postgraduate School, 1992. http://hdl.handle.net/10945/27221.

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The lattice parameters, structure factors, and Debye-Waller temperature factor of a homogenized, binary Ti-51at.%Al intermetallic alloy were determined using powder X-ray diffraction (XRD). Previous studies have been hampered by extinction at low Bragg angles, therefore improved powdering methods were implemented. The powder was produced by pulverizing lathe turnings taken from the sample ingot using a ceramic mortar and pestle. then the powder was passed through a U.S. Standard 400 sieve mesh (38 microns). After further grinding a new acoustical sieving procedure was performed where powder pa

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40

Dall'Olio, Laura <1991&gt. "Survey of methodologies of pharmaceutical interest for quantification of crystal form via X-Ray Powder Diffraction." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2021. http://amsdottorato.unibo.it/9769/1/Dall%27Olio_Laura_Tesi.pdf.

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The interest on polymorphism of arises from their different properties. A strategy to improve the properties of compound, is the formation of cocrystal. In this PhD project, cocrystal statistical analysis and experimental screening of allantoin and some coformers were performed. No cocrystal was obtained, experimental results disagree with the statistical analysis. Quantitative method of crystalline forms via X-Ray Powder Diffraction are extremely interesting for pharmaceutical companies. In the thesis real cases with different approaches of quantitative analysis are reported. I presented t

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Hernandez, Antonio. "Ultrafast Soft Mode Dynamics in Ferroelectrics studied with Femtosecond X-Ray Diffraction." Doctoral thesis, Humboldt-Universität zu Berlin, 2020. http://dx.doi.org/10.18452/21041.

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Ferroelektrische Materialien sind ein Schlüsselbereich der aktuellen Forschung und weisen zahlreiche wichtige technologische Anwendungen auf. Diese Klasse kristalliner Feststoffe zeichnet sich üblicherweise durch eine Vielzahl von para- und ferroelektrischen Phasen auf. Letztere sind dadurch charakterisiert, dass sie auch in Abwesenheit eines äußeren Feldes eine spontane elektrische Polarisation aufweisen. Diese Eigenschaft hat ihren Ursprung in der besonderen elektronischen Struktur ferroelektrischer Materialien, die sich aus einer großen Vielfalt von Gittergeometrien und mikroskopischen Ladu

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42

Saffarini, Ghassan. "X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), differential scanning calorimetry (DSC) and density study of ternary chalcogenide glasses based on Ge-Se and Ge-S." Thesis, Brunel University, 1991. http://bura.brunel.ac.uk/handle/2438/7396.

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Glasses of the systems Ge-Se-X (X = Ga, Sn, Bi, Sb), Ge-S-Y (Y = Ag, Ga, Sn, Bi) and Se-S have been examined using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), density and differential scanning calorimetry (DSC). Two of the compositions, GeSe2 and (GeSe2)92Ga8, have also been examined by extended X-ray absorption fine structure (EXAFS) and X-ray absorption near edge structure (XANES). The emphasis of the XPS measurements was on the changes in the binding energies with composition of the core peaks of the glasses, and on the plasmon energy losses from the L3M4,5M4,5 Auger li

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43

Tsuboi, Chiaki. "X-ray crystal structure analyses of magnetically oriented microcrystalline suspensions." Kyoto University, 2016. http://hdl.handle.net/2433/216190.

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Kyoto University (京都大学)<br>0048<br>新制・課程博士<br>博士(農学)<br>甲第19936号<br>農博第2186号<br>新制||農||1044(附属図書館)<br>学位論文||H28||N5009(農学部図書室)<br>33022<br>京都大学大学院農学研究科森林科学専攻<br>(主査)教授木村恒久, 教授西尾嘉之, 教授髙野俊幸<br>学位規則第4条第1項該当

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Jin, Xin. "Combining RBS/Channeling, X-ray diffraction and atomic-scale modelling to study irradiation-induced defects and microstructural changes." Thesis, Limoges, 2021. http://www.theses.fr/2021LIMO0017.

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Les particules énergétiques sont souvent impliquées dans les activités de la société moderne. Ils ont contribué à l'essor de l'industrie des semi-conducteurs et pourront à l'avenir jouer un rôle important dans la mise en forme des matériaux de manière contrôlée. Cependant, leur nature énergétique pose de grands défis. Ainsi, il est essentiel d'avoir une compréhension globale des mécanismes sous-jacents des défauts induits par l'irradiation et des changements microstructuraux associés. Expérimentalement, les effets induits par l'irradiation peuvent être suivis par des techniques de caractérisat

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45

Vella-Zarb, Liana. "The complementary use of theoretical structure prediction and X-ray powder diffraction data in crystal structure determination." Thesis, University of Birmingham, 2009. http://etheses.bham.ac.uk//id/eprint/504/.

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The successful prediction of the crystal structure and symmetry of a material can give valuable insight into many of its properties, as well as the feasibility of thermodynamically stable poly-morphs to exist. It is not uncommon, however, for numerous theoretical structures to be found within a narrow energy range, making absolute characterisation of the crystal structure impossi-ble. The aim of this project was to investigate a number of structures from this scenario, high-lighting the key differences between three potential methods for the automated comparison of predicted and experimental c

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46

Fertey, Pierre. "Adaptation de la diffraction des rayons X par des poudres à l'étude des transitions de phases structurales entre 3K et 470K : application à l'étude des corrélations entre propriétés électroniques et structurales dans le composé organique (TMTSF)2ClO4." Université Joseph Fourier (Grenoble ; 1971-2015), 1995. http://www.theses.fr/1995GRE10196.

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La premiere partie est consacree a une revue des developpements de la technique experimentale de la diffraction des rayons x par des echantillons polycristallins (methode des poudres). Il est ici demontre que cette technique est aujourd'hui une methode pertinente pour l'analyse des proprietes structurales des materiaux. Dans une seconde partie, une application originale de la methode des poudres est presentee: un diffractometre de haute resolution fonctionnant entre 3 k et 470 k, a ete concu puis realise, pour l'analyse des contributions structurales dans les mecanismes regissant les transitio

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Ren, Zhe. "Nanomechanics : combining mechanical testing in situ with focused X-ray diffraction on a synchroton beamline." Electronic Thesis or Diss., Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4387.

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Les nanostructures ont des propriétés mécaniques qui diffèrent de celles des matériaux massifs. La compréhension des propriétés mécaniques aux échelles nanométriques requièrent la mise en place d’essais mécaniques combinés à des observations structurales. Au cours de cette thèse nous avons développé un microscope à force atomique (AFM) dédié permettant de solliciter mécaniquement un nano-objet unique sur une ligne de lumière synchrotron. Les possibilités offertes par cette nouvelle approche expérimentale sont démontrées sur deux exemples de sollicitation mécanique in situ: (i) la nanoindentati

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Krogh, Andersen Anne. "Studies of Inorganic Layer and Framework Structures Using Time-, Temperature- and Pressure-Resolved Powder Diffraction Techniques." Doctoral thesis, Stockholm University, Department of Physical, Inorganic and Structural Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-23.

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<p>This thesis is concerned with <i>in-situ</i> time-, temperature- and pressure-resolved synchrotron X-ray powder diffraction investigations of a variety of inorganic compounds with twodimensional layer structures and three-dimensional framework structures. In particular, phase stability, reaction kinetics, thermal expansion and compressibility at non-ambient conditions has been studied for 1) Phosphates with composition <i>M</i><i>IV</i>(HPO<sub>4</sub>)<sub>2</sub>·<i>n</i>H<sub>2</sub>O (<i>M</i><i>IV</i> = Ti, Zr); 2) Pyrophosphates and pyrovanadates with composition<i> M</i><i>IV</i>X<su

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Karlsson, Dennis. "Residual stress in CVD coatings : Evaluation of XRD and TEM methods for micro and macrostress determination." Thesis, Uppsala universitet, Tillämpad materialvetenskap, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-269050.

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Cutting tools are subject to extreme environment during processing, with hightemperatures and pressures. CVD coatings are used to increase lifetime andperformance of the WC/Co composite. Residual stresses in the coatings areinteresting as they may be destructive or constructive for the material duringoperation. Blasting is used to change the as-deposited tensile stress to compressive.The usefulness of X-ray diffraction (XRD) and nanobeam diffraction (NBD) forcharacterization of strains in the different coating layers has been investigated. XRDwith different anode materials has been used to det

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Runcevski, Tomce [Verfasser], and Robert E. [Akademischer Betreuer] Dinnebier. "Application of in situ X-ray powder diffraction in solid state processes visualization / Tomce Runcevski. Betreuer: Robert E. Dinnebier." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2015. http://d-nb.info/1067843868/34.

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