Relevant bibliographies by topics / X-ray crystal and powder diffraction

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'X-ray crystal and powder diffraction'

Author: Grafiati
Published: 4 May 2024

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Journal articles on the topic "X-ray crystal and powder diffraction"

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van Smaalen, Sander, Robert Dinnebier, Mikhail Sofin, and Martin Jansen. "Structures of incommensurate and commensurate composite crystals Na x CuO2 (x = 1.58, 1.6, 1.62)." Acta Crystallographica Section B Structural Science 63, no. 1 (January 15, 2007): 17–25. http://dx.doi.org/10.1107/s0108768106039462.

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Na x CuO2 (x ≃ 1.6) has been synthesized for different compositions x, resulting in both commensurate and incommensurate composite crystals. The crystal structures are reported for two incommensurate compounds (x = 1.58 and 1.62) determined by Rietveld refinements against X-ray powder diffraction data. The incommensurate compounds and commensurate Na8Cu5O10 (x = 1.6) are found to possess similar structures, with valence fluctuations of Cu2+/Cu3+ as the origin of the modulations of the CuO2 subsystems; the displacive modulations of Na being defined by the closest Na—O contacts between the subsystems. A comparison of the structure models obtained from single-crystal X-ray diffraction, synchrotron-radiation X-ray powder diffraction and X-ray powder diffraction with Cu Kα1 radiation indicates that single-crystal X-ray diffraction is by far the most accurate method, while powder diffraction with radiation from an X-ray tube provides the least accurate structure model.
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Kimura, Fumiko, Wataru Oshima, Hiroko Matsumoto, Hidehiro Uekusa, Kazuaki Aburaya, Masataka Maeyama, and Tsunehisa Kimura. "Magnetically Oriented Powder Crystal to Indexing and Structure Determination." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1560. http://dx.doi.org/10.1107/s2053273314084393.

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In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.
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Laufek, František, Richard Pažout, and Emil Makovicky. "Crystal structure of owyheeite, Ag1.5Pb4.43Sb6.07S14: refinement from powder synchrotron X-ray diffraction." European Journal of Mineralogy 19, no. 4 (September 13, 2007): 557–66. http://dx.doi.org/10.1127/0935-1221/2007/0019-1740.

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Paszkowicz, W., M. Marczak, A. M. Vorotynov, K. A. Sablina, and G. A. Petrakovskii. "Powder diffraction study of LiCu2O2 crystals." Powder Diffraction 16, no. 1 (March 2001): 30–36. http://dx.doi.org/10.1154/1.1314389.

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LiCu2O2 crystals grown by spontaneous crystallization from the fluxed melt were studied by powder X-ray diffraction. The phase analysis shows that the applied growth conditions are suitable for preparation of a single-phase compound. The as-grown crystals contain only traces of foreign phases (Li2CuO2, CuO, Cu2O) typical for preparation of the LiCu2O2 compound. Attempts to anneal or quench the as-grown crystals led to two-phase samples containing LiCu2O2 and LiCu3O3. X-ray powder diffraction pattern of a LiCu2O2 crystal is reported and compared with literature data. The crystal structure is orthorhombic, space group Pnma, in agreement with literature data. Lattice parameters of the studied sample are a=5.7286(2) Å, b=2.8588(1) Å, and c=12.4143(3) Å. Time evolution of a diffraction pattern illustrates a slow increase of the secondary-phases contribution assumed to be due to interaction of the powdered crystal with humid air. A brief summary of compounds known in the Li–Cu–O system is included
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Mammadli, P. R., and D. M. Babanly. "POWDER X-RAY DIFFRACTION STUDY OF THE Cu3SbS3-CuI SYSTEM." Chemical Problems 21, no. 1 (2023): 57–63. http://dx.doi.org/10.32737/2221-8688-2023-1-57-63.

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The nature of phase equilibria in the Cu3SbS3-CuI binary system over the entire concentration range were studied by means of the powder X-ray diffraction analysis (PXRD) for the first time at room temperature. It was found that the sample containing 66.7 mol.% CuI composed of a single phase and has a powder diffraction pattern completely different from the constituent phases of the system under study. The crystal lattice type and parameters, that were determined on the basis of the X-ray diffraction pattern of this sample using the TOPAS 4.2 and EVA computer programs are fully consistent with the literature data of the Cu5SbS3I2 four-component compound. The copper (I) iodide rich samples of the system consist of a two-phase mixture of Cu5SbS3I2 and CuI phases. However, the system is unstable in the Cu5SbS3I2-Cu3SbS3 composition range. In this concentration interval, the system is characterized by complex physico-chemical interaction of the initial components.
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Natarajan, Karthikeyan, Sathya Duraisamy, and Sivakumar Kandasamy. "Ab initio and DFT study on Cu (II) complex salicylate derivative." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1442. http://dx.doi.org/10.1107/s205327331408557x.

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X -ray diffraction becomes a routine process these decades for determining crystal structure of the materials. Most of the crystal structures solved nowadays is based on single crystal X-ray diffraction because it solves the crystal and molecular structures from small molecules to macro molecules without much human intervention. However it is difficult to grow single crystals of sufficient size and quality for conventional single-crystal X-ray diffraction studies. In such cases it becomes essential that structural information can be determined from powder diffraction data. With the recent developments in the direct-space approaches for structure solution, ab initio crystal structure analysis of molecular solids can be accomplished from X-ray powder diffraction data. It should be recalled that crystal structure determination from laboratory X-ray powder diffraction data is a far more difficult task than that of its single-crystal counterpart, particularly when the molecule possesses considerable flexibility or there are multiple molecules in the asymmetric unit. Salicylic acid and its derivatives used as an anti-inflammatory drug are known for its numerous medicinal applications. In our study, we synthesized mononuclear copper (II) complex of salicylate derivative. The structural characterization of the prepared compound was carried out using powder X-ray diffraction studies. Crystal structure of the compound has been solved by direct-space approach and refined by a combination of Rietveld method using TOPAS Academic V4.1. Density Functional Theory (DFT) calculations have to be carried in the solid state for the compound using GaussianW9.0 in the frame work of a generalized-gradient approximation (GGA). The geometry optimization was to be performed using B3LYP density functional theory. The atomic coordinates were taken from the final X-ray refinement cycle.
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Xu, Hongliang. "Structure determination from X-ray powder diffraction data at low resolution." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C143. http://dx.doi.org/10.1107/s2053273314098568.

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Knowledge of the structural arrangement of atoms in solids is necessary to facilitate the study of their properties. The best and most detailed structural information is obtained when the diffraction pattern of a single crystal a few tenths of a millimeter in each dimension is analyzed, but growing high-quality crystals of this size is often difficult, sometimes impossible. However, many crystallization experiments that do not yield single crystals do yield showers of randomly oriented micro-crystals that can be exposed to X-rays simultaneously to produce a powder diffraction pattern. Direct Methods routinely solve crystal structures when single-crystal diffraction data are available at atomic resolution (1.0-1.2Å), but fail to determine micro-crystal structures due to reflections overlapping and low-resolution powder diffraction data. By artificially and intelligently extending the measured data to atomic resolution, we have successfully solved structures having low-resolution diffraction data that were hard to solve by other direct-method based computation procedures. The newly developed method, Powder Shake-and-Bake, is implemented in a computer program PowSnB. PowSnB can be incorporated into the state-of-the-art software package EXPO that includes powder data reduction, structure determination and structure refinement. The new combination could have potential to solve structures that have never been solved before by direct-methods approach.
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Etschmann, Barbara, and Nobuo Ishizawa. "A synchrotron X-ray diffraction study of a small congruent LiNbO3 crystal: A compatible approach to powder diffraction." Powder Diffraction 16, no. 2 (June 2001): 81–85. http://dx.doi.org/10.1154/1.1365124.

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Single-crystal synchrotron X-ray diffraction (XRD) data were collected and refined for congruent lithium niobate crystals 8 and 6 μm in diameter, sizes that are comparable to the size of the powder particles used in powder diffraction. The motivation for using such small crystals is to minimize problems such as extinction, which decrease with crystal size. The R/wR factors were 0.011/0.014 and 0.019/0.018, for the 8 and 6 μm data, respectively, and the goodness of fit factors were 2.3(1) and 1.63(8), which compare favorably with values obtained from previous powder and single-crystal diffraction studies. Results from single-crystal XRD using crystals less than 10 μm in size may rival those obtained from powder diffraction.
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Murugesan, G., R. Nithya, and S. Kalainathan. "Powder diffraction data on Ca0.9Nd0.1Ti0.9Al0.1O3." Powder Diffraction 30, no. 3 (August 12, 2015): 294–95. http://dx.doi.org/10.1017/s0885715615000342.

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Single crystals of Ca0.9Nd0.1Ti0.9Al0.1O3 (CNTAO) were grown using optical floating zone technique and the grown crystals were characterized by Laue diffraction and powder X-ray diffraction techniques for crystal quality and its composition, respectively. The powder pattern of CNTAO was indexed and refined using GSAS program to an orthorhombic structure with space group Pbnm (#62), a = 5.3832(1), b = 5.4343(1), c = 7.6389(2) Å, V = 223.4677 Å3′, and Z = 4.
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Bandoli, G., M. Nicolini, and A. Ongaro. "Powder Diffraction Data of Three Tetrahydropyridinyl Oxime Cognition Activators of Formula C8H15N2O+Cl−." Powder Diffraction 7, no. 3 (September 1992): 170–73. http://dx.doi.org/10.1017/s088571560001856x.

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AbstractIndexed X-ray powder diffraction data are reported for three tetrahydropyridinyl oxime cognition activators. For these drugs of formula C8H15N2O+Cl− powder diffraction data calculated from single crystal structure determinations are also presented and compared to the experimentally observed powder diffraction data. Comparison of experimental and calculated powder patterns assures that single crystals are good representatives of the commercial powdered samples.
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Dissertations / Theses on the topic "X-ray crystal and powder diffraction"

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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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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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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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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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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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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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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)
0048
新制・課程博士
博士(農学)
甲第19936号
農博第2186号
新制||農||1044(附属図書館)
学位論文||H28||N5009(農学部図書室)
33022
京都大学大学院農学研究科森林科学専攻
(主査)教授 木村 恒久, 教授 西尾 嘉之, 教授 髙野 俊幸
学位規則第4条第1項該当
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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 pressure conditions are particularly important. However, traditional methods to measure the elastic constants apply only to single crystals. Recently, Singh and co-workers have developed a method, using energy dispersive X-ray diffraction to measure the single crystal elastic constants of a material at elevated pressures, which, for the first time, enabled the single crystal elastic tensors of numerous polycrystalline samples to be determined. Inspired by the energy dispersive X-ray diffraction method, we have undertaken to develop a novel method, using angle dispersive X-ray diffraction techniques combined with a two-dimensional X-ray recording area detector, to measure the single crystal elastic constants of powder samples. We have obtained important results that will enable the single crystal elastic constants of concerned material to be determined from Debye rings recorded on the X-ray recording image plate. In comparison to the energy dispersive X-ray diffraction method, the angle dispersive X-ray diffraction method offers advantages, as we will demonstrate.
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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 the quantification of paracetamol form II impurity in Tachifludec containing paracetamol form I using univariate method in which the main issue is the identification of a specific peak. The presence of several peaks in the formulation was overcome by applying the standard addition method spiking the formulation with form II. Univariate and multivariate method NAS were compared, and the best results were obtained with the application of the multivariate method. These approaches were also evaluated in the case of mixture amorphous-crystalline. Furthermore, it was studied the potential use of stable amorphous surrogate instead to the unstable real amorphous. Even in these cases, multivariate method achieved the best results. The novel quantification method Direct derivation (DD) based on intensity–composition equation was applied to determine crystallinity of mixture amorphous-crystalline. The quantification method was evaluated in three scenarios: method a) with unit cell parameters, method b) structural information is unknown, and method c) only the mixtures’ patterns are available. Method a and b achieved more accurate results because of better description of the crystalline phase. Method b was evaluated in sample covered by containment system as the Kapton® film to evaluate the analysis of highly potent compounds. The DD method has been revealed the best method to estimate the crystallinity degree of formulation containing highly potent compound deposited on catheter balloon.
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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 crystal structures. This work was carried out by comparing the simulated powder diffraction patterns of theoretical predicted crystal structures of small organic materials with their experimental powder diffraction patterns, so that the experimentally identified structure could be automatically singled out from the many calculated. The use of traditional agreement factors (eg. Rwp) was compared with more sophisticated approaches namely PolySNAP, which uses principal-component analysis, and Compare.x, an algorithm based on weighted cross-correlation. Five structures were analysed, two of which had not been previously characterised. As the structure prediction calculations are carried out at 0K, and experimental data were collected over a range of temperatures (10K-293K), the effect of the resulting variations in lattice parameters on the automated processes is discussed. In all cases, Rwp has proven to be a poor and unreliable discriminator in the comparison of pre-dicted and experimental structures. The more contemporary methods based on PolySNAP and Compare.x both gave encouraging results when used to study the three known structures imida-zole, chlorothalonil and 5-azauracil, and they have consequently been used in the successful so-lution of the two previously unknown structures adenine and guanine. A difference in sensitivity in the matching of data collected at different temperatures between the latter approaches was noted. It was found that although there is considerable overlap between the two methods, they are not absolutely interchangeable, and this distinction may be exploited in future work where more case-specific comparisons are carried out. Automated comparison techniques cannot yet replace visual comparison completely, but they reduce it drastically. Ultimately, comparisons made computationally serve as a complement to human judgement, but they may not yet elimi-nate it.
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Books on the topic "X-ray crystal and powder diffraction"

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F, David W. I., ed. Structure determination from powder diffraction data. Oxford: Oxford University Press, 2006.

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F, David W. I., ed. Structure determination from powder diffraction data. Oxford: Oxford University Press, 2002.

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Spindura, Jillian. Rapid X-ray analysis by X-ray powder diffraction. Manchester: UMIST, 1994.

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Kaye, T. J. Rapid x-ray analysis by x-ray powder diffraction. Manchester: UMIST, 1993.

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C, Morris Marlene, United States. National Bureau of Standards., and JCPDS--International Centre for Diffraction Data., eds. Standard x-ray diffraction powder patterns. Washington, D.C: U.S. Dept. of Commerce, National Bureau of Standards, 1985.

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C, Morris Marlene, ed. Standard x-ray diffraction powder patterns. Washington: U.S.Dept. of Commerce, National Bureau of Standards, 1985.

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JCPDS--International Centre for Diffraction Data, ed. Methods & practices in X-ray powder diffraction. [Swarthmore, Pa.]: JCPDS, International Centre for Diffraction Data, 1987.

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JCPDS--International Centre for Diffraction Data., ed. Methods & practices in X-ray powder diffraction. [Swarthmore, Pa.]: JCPDS, International Centre for Diffraction Data, 1987.

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1941-, Snyder R. L., ed. Introduction to X-ray powder diffractometry. New York: Wiley, 1996.

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Ranford-Cartwright, J. X-ray powder diffraction studies of the Nd2CuxNi1-xO4 system. Manchester: UMIST, 1995.

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Book chapters on the topic "X-ray crystal and powder diffraction"

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Post, J. E., and D. L. Bish. "9. RIETVELD REFINEMENT OF CRYSTAL STRUCTURES USING POWDER X-RAY DIFFRACTION DATA." In Modern Powder Diffraction, edited by David L. Bish and Jeffrey E. Post, 277–308. Berlin, Boston: De Gruyter, 1989. http://dx.doi.org/10.1515/9781501509018-012.

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ZhiLi, Dong. "Examples of Crystal Structure Representation." In Fundamentals of Crystallography, Powder X-ray Diffraction, and Transmission Electron Microscopy for Materials Scientists, 71–74. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9780429351662-6.

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Shankland, Kenneth. "An Overview of Powder X-ray Diffraction and Its Relevance to Pharmaceutical Crystal Structures." In Advances in Delivery Science and Technology, 293–314. New York, NY: Springer New York, 2016. http://dx.doi.org/10.1007/978-1-4939-4029-5_8.

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Harris, Kenneth D. M., and P. Andrew Williams. "Structure Determination of Organic Molecular Solids from Powder X-Ray Diffraction Data: Current Opportunities and State of the Art." In Advances in Organic Crystal Chemistry, 141–66. Tokyo: Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_8.

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ZhiLi, Dong. "Periodicity of Crystals and Bravais Lattices." In Fundamentals of Crystallography, Powder X-ray Diffraction, and Transmission Electron Microscopy for Materials Scientists, 17–28. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9780429351662-3.

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ZhiLi, Dong. "Symmetry of Crystals, Point Groups and Space Groups." In Fundamentals of Crystallography, Powder X-ray Diffraction, and Transmission Electron Microscopy for Materials Scientists, 29–48. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9780429351662-4.

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Lei, Zhen, Hongya Li, Bingzhai Yu, and Binghan Geng. "Preparation and Properties of Graphite Surface Vitrification Y2O3 Coating." In Springer Proceedings in Physics, 724–32. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-1023-6_62.

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AbstractThe Mo-Y2O3 composite coating was prefabricated on the surface of the graphite crucible by plasma spraying, and then the coating surface was remelted by high-power laser. The coating was subjected to SEM analysis, X-ray diffraction, bond strength testing, and molten terbium metal corrosion test. The results show, After laser cladding treatment, the problems of pores and unmelted particles on the surface of the Mo-Y2O3 coating have been significantly improved, and the porosity has been reduced to less than 1.5%, Vitrified Y2O3 with a thickness of about 80–120 μm and columnar crystal growth was formed on the surface of the coating, and the bonding strength was increased from 2–3 MPa before treatment to 7–11 MPa, In the corrosion assessment test of molten terbium metal, the coating was intact and did not fall off, the surface of the ingot was not adhered, and there was no contamination by impurity elements, which could be easily demolded.
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Ladd, Mark, and Rex Palmer. "Powder Diffraction." In Structure Determination by X-ray Crystallography, 585–634. Boston, MA: Springer US, 2012. http://dx.doi.org/10.1007/978-1-4614-3954-7_12.

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Suryanarayana, C., and M. Grant Norton. "Quantitative Analysis of Powder Mixtures." In X-Ray Diffraction, 223–36. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0148-4_10.

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Suryanarayana, C., and M. Grant Norton. "Lattices and Crystal Structures." In X-Ray Diffraction, 21–62. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0148-4_2.

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Conference papers on the topic "X-ray crystal and powder diffraction"

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DeLucas, Lawrence J., William Crysel, Terry Bray, Marianna M. Long, Karen M. Moore, and Lance Weise. "Protein Crystal Growth in Space, Past and Future." In ASME 2001 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2001. http://dx.doi.org/10.1115/imece2001/ts-23407.

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Abstract The Center for Biophysical Sciences and Engineering (CBSE) at the University of Alabama at Birmingham has performed protein crystal growth experiments on more than 37 U.S. space shuttle missions. Results from these experiments have clearly demonstrated that the microgravity environment is beneficial in that a number of proteins crystallized were larger and of higher quality than their earth-grown counterparts. Improvement in crystal quality is judged by analysis of ultimate diffraction resolution, individual peak mosaicity, and electron density maps. There are now a number of protein crystals that exhibited resolution improvements of 0.5Å to 1.5Å. Mosaicity studies revealed dramatic decreases in peak widths for the microgravity-grown crystals. These microgravity results plus data from a variety of other investigators have stimulated various space agencies to support fundamental studies in macromolecular crystal growth processes. The CBSE has devoted substantial effort toward the development of dynamically-controlled crystal growth systems which allow scientists to optimize crystallization parameters on Earth or in space. These systems enable monitoring and control of the approach to nucleation and post-nucleation growth phases, thereby dramatically improving the crystal size and x-ray diffraction characteristics. The CBSE is currently designing a complete crystallographic laboratory for the International Space Station including: a crystal growth rack, which will support a variety of crystallization hardware systems; an x-ray diffraction rack for crystal characterization or a complete x-ray data set collection; and robotically-controlled crystal harvesting/cryopreservation systems that can be operated with minimal crew time via telerobotic and/or robotic procedures. Key elements of the x-ray system include unique x-ray focusing technology combined with a lightweight, low power source. The x-ray detection system is based on commercial CCD-based technology. This paper will describe the x-ray facility envisioned for the International Space Station.
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Tomaszek, R., L. Pawlowski, L. Gengembre, J. Laureyns, Z. Znamirowski, and J. Zdanowski. "Microstructure and Electronic Emission of Plasma Sprayed TiO2 Functional Coating with Gradient of Crystal Grain Size." In ITSC2006, edited by B. R. Marple, M. M. Hyland, Y. C. Lau, R. S. Lima, and J. Voyer. ASM International, 2006. http://dx.doi.org/10.31399/asm.cp.itsc2006p0715.

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Abstract The paper aims at the development of coating having a gradient of crystal grain size. Thick, inner layer was plasma sprayed using coarse TiO2 powder. This layer has the thickness ranging from 30 to 50 µm. Thin, outer layer of thickness smaller than 10 µm, was plasma sprayed using different aqueous suspensions of fine powders of TiO2. The morphology of coarse and fine powders was characterized using scanning electron microscope (SEM) X-ray diffraction (XRD). Electronic emission was tested using home made setup. X-ray diffraction enabled to find out an interesting result which is formation of a mixture of rutile and anatase in suspension sprayed coatings. This was also confirmed by Raman spectroscopy investigations. The technology of suspensions plasma spraying was optimized to obtain homogeneous and dense deposits. The sizes were in the range of tenth to one hundred nanometers in initial powders and get clearly smaller in the coatings sprayed using coarse powder but remained quite similar in suspension sprayed films. X-ray photoelectric spectroscopy (XPS) was used to analyze quantitatively TiO2 powders and coatings. Electronic emission was correlated with phase composition of the coating and their grain size.
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Honarmandi, Peyman. "Fabrication of Single-Crystal Nanospherical Hydroxyapatite Powder for Biomedical Applications." In ASME 2010 First Global Congress on NanoEngineering for Medicine and Biology. ASMEDC, 2010. http://dx.doi.org/10.1115/nemb2010-13326.

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The competence and compatibility of biomaterials is always challenging and demanding in biotech industries. Hydroxyapatite (HAp) is a useful biomaterial for biological applications due to its especial properties. In this paper, a dry mechanochemical process is introduced to produce hydroxyapatite nanoparticles. Structural and morphological properties of HAp powder are studied by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The results show that the single-crystal HAp nanospherical particles are successfully produced during milling process. Two different metallic and polymeric vials are applied and the results are compared for both vials. The results verify that the HAp nanoparticles are single crystal and their sizes are in the ranges of 12–24 nm.
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Michalski, E., and Mieczyslaw Demianiuk. "X-ray powder diffraction study of some dopant positions in unit cells of chosen AIIBVI compounds crystals." In Solid State Crystals: Materials Science and Applications, edited by Jozef Zmija. SPIE, 1995. http://dx.doi.org/10.1117/12.224968.

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Ramadhan, Ranggi S., Abdullah Al Mamun, James A. D. Ball, Eralp Demir, David M. Collins, Dylan Agius, Mahmoud Mostavafi, and David Knowles. "Exploring 3D X-Ray Diffraction Method to Validate Approaches in Materials Modelling." In ASME 2023 Pressure Vessels & Piping Conference. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/pvp2023-106248.

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Abstract Cyclic high temperature deformation, which is a precursor to creep-fatigue damage is one of the main life limiting factors in thermal power plants. Microstructurally informed models such as crystal plasticity have shown great promise in predicting cyclic plasticity and creep deformation; however, further validation of predicted meso-scale deformation is required to ensure accurate damage calculations. Here, a novel 3D X-ray diffraction (3DXRD) experiment was performed to resolve and investigate the response of individual grains within a polycrystalline material under loading at elevated temperature. Specimens were made from 316H stainless steel, which is an alloy commonly used for critical structural components in thermal power generation plants. The 3DXRD experiments were conducted at the UK national synchrotron facility, Diamond Light Source. The measurements provided positions, strain tensors, and orientations of individual grains within a gauge volume. The data generated from 3DXRD was used both as an input and for the validation of a crystal plasticity finite element model (CPFE). The results provided demonstrate the importance of microstructural information in materials modelling.
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Faleev, Nikolai N., Christiana B. Honsberg, and David J. Smith. "Four Stages of Defect Creation in Epitaxial Structures: High Resolution X-Ray Diffraction and Transmission Electron Microscopy Characterization." In ISTFA 2012. ASM International, 2012. http://dx.doi.org/10.31399/asm.cp.istfa2012p0337.

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Abstract Different epitaxial structures have been studied by high-resolution x-ray diffraction and x-ray topography, Transmission Electron Microscopy and Atomic Force Microscopy to establish correlations between epitaxial growth conditions and crystal perfection. It was confirmed that epitaxial growth under initial elastic stress inevitably leads to the creation of extended crystal defects like dislocation loops and edge dislocations in the volume of epitaxial structures, which strongly affect crystal perfection and physical properties of future devices. It was found that the type of created defects, their density and spatial distribution strongly depended on growth conditions: the value and sign of the initial elastic strain, the elastic constants of solid solutions, the temperature of deposition and growth rate, and the thickness of the epitaxial layers. All of the investigated structures were classified by their crystal perfection, using the volume density of extended defects as a parameter. It was found that the accommodation and relaxation of initial elastic stress and creation of crystal defect were up to four stages “chain” processes, necessary to stabilize the crystal structure at a level corresponding to the deterioration power of particular growth conditions.
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Dyshlovenko, S., C. Pierlot, R. Tomaszek, L. Pawlowski, and P. Roussel. "Advanced Statistical Optimization of Parameters at Plasma Spraying of Hydroxyapatite Coatings." In ITSC2006, edited by B. R. Marple, M. M. Hyland, Y. C. Lau, R. S. Lima, and J. Voyer. ASM International, 2006. http://dx.doi.org/10.31399/asm.cp.itsc2006p0001.

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Abstract Spray process of hydroxyapatite was optimized by an advanced statistical planning of experiments. Full factorial design of 24 experiments was used to find effects of four principal plasma spray parameters, i.e. electric power, plasma forming gas composition, carrier gas flow rate and distance of spraying onto microstructure of hydroxyapatite (HA) coatings and powders. The Nemrod software has been applied to obtain the mathematical model of influence of these parameters onto experimental response. The chosen response was the volume fraction of HA crystal phase with regard to its decomposition phases. Two most important factors influencing this response are electric power supplied to torch and art of powder injection. The crystal phase content of powders and coatings was determined using X–ray diffraction (XRD) quantitative analysis. The morphologies of coatings surfaces, cross sections were characterized using scanning electron microscope (SEM).
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Norazman, Siti Nur Adlina, Mohd Sobri Idris, Rozana Aina Maulat Osman, Mogalahalli Venkatesh Reddy, Ku Noor Dhaniah Ku Muhsen, and Nor Zachy Fernandez. "The Structure and Electrical Properties of Li<sub>7</sub>La<sub>3</sub>Zr<sub>1.0</sub>Sn<sub>1.0</sub>O<sub>12 </sub>as Electrolyte Material for Li-ion Batteries." In International Conference on Advancement of Materials, Manufacturing and Devices 2021. Switzerland: Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-4454r0.

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High purity Li7La3Zr1.0Sn1.0O12 samples that formed garnet-type crystal structure were prepared using biopolymer sol-gel method. The structure phase analysis of Li7La3Zr1.0Sn1.0O12 powder was determined by using X-ray Diffraction (XRD). Impedance spectroscopy analysis was used to determine the electrical properties of Li7La3Zr1.0Sn1.0O12. The electrical properties of the sample was observed from conductivity and resistance plots. The heterogeneity of sample was observed from Z’ and M” spectroscopic plot.
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Branoiu, Gheorghe-Adrian. "THE�RIETVELD�STRUCTURE�REFINEMENT�OF�THE�BARITE�CRYSTALS�FROM�SOMOVA�(ROMANIA)�USING�X-RAY�POWDER�DIFFRACTION�DATA." In SGEM2012 12th International Multidisciplinary Scientific GeoConference and EXPO. Stef92 Technology, 2012. http://dx.doi.org/10.5593/sgem2012/s01.v1042.

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Ciocirdel, Mihai. "THE RIETVELD STRUCTURE REFINEMENT OF THE EPIDOTE CRYSTALS FROM BUCEGI CONGLOMERATES (ROMANIA) USING X-RAY POWDER DIFFRACTION DATA." In 13th SGEM GeoConference on SCIENCE AND TECHNOLOGIES IN GEOLOGY, EXPLORATION AND MINING. Stef92 Technology, 2013. http://dx.doi.org/10.5593/sgem2013/ba1.v1/s01.029.

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Reports on the topic "X-ray crystal and powder diffraction"

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Morris, Marlene C., Howard F. McMurdie, Eloise H. Evans, Boris Paretzkin, Harry S. Parker, Winnie Wong-Ng, Donna M. Gladhill, and Camden R. Hubbard. Standard x-ray diffraction powder patterns :. Gaithersburg, MD: National Bureau of Standards, 1985. http://dx.doi.org/10.6028/nbs.mono.25-21.

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Phillips, Ian. Data Report: X-Ray Powder Diffraction. Office of Scientific and Technical Information (OSTI), November 2019. http://dx.doi.org/10.2172/1648320.

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Sullenger, D. B., J. S. Cantrell, T. A. Beiter, and D. W. Tomlin. Quality experimental and calculated powder x-ray diffraction. Office of Scientific and Technical Information (OSTI), August 1996. http://dx.doi.org/10.2172/274162.

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Stutzman, Paul E. X-ray powder diffraction analysis of three portland cement reference material clinkers. Gaithersburg, MD: National Institute of Standards and Technology, 1992. http://dx.doi.org/10.6028/nist.ir.4785.

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Stutzman, Paul E., and Stefan Leigh. Phase composition analysis of the NIST reference clinkers by optical microscopy and X-ray powder diffraction. Gaithersburg, MD: National Institute of Standards and Technology, 2002. http://dx.doi.org/10.6028/nist.tn.1441.

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Kushnir, V. I., and A. T. Macrander. A criterion for the dynamical to kinematical transition of x-ray diffraction on a bent crystal. Office of Scientific and Technical Information (OSTI), September 1993. http://dx.doi.org/10.2172/10188471.

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Shomer, Ilan, Ruth E. Stark, Victor Gaba, and James D. Batteas. Understanding the hardening syndrome of potato (Solanum tuberosum L.) tuber tissue to eliminate textural defects in fresh and fresh-peeled/cut products. United States Department of Agriculture, November 2002. http://dx.doi.org/10.32747/2002.7587238.bard.

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The project sought to understand factors and mechanisms involved in the hardening of potato tubers. This syndrome inhibits heat softening due to intercellular adhesion (ICA) strengthening, compromising the marketing of industrially processed potatoes, particularly fresh peeled-cut or frozen tubers. However, ICA strengthening occurs under conditions which are inconsistent with the current ideas that relate it to Ca-pectate following pectin methyl esterase (PME) activity or to formation of rhamnogalacturonan (RG)-II-borate. First, it was necessary to induce strengthening of the middle lamellar complex (MLX) and the ICA as a stress response in some plant parenchyma. As normally this syndrome does not occur uniformly enough to study it, we devised an efficient model in which ICA-strengthening is induced consistently under simulated stress by short-chain, linear, mono-carboxylic acid molecules (OAM), at 65 oC [appendix 1 (Shomer&Kaaber, 2006)]. This rapid strengthening was insufficient for allowing the involved agents assembly to be identifiable; but it enabled us to develop an efficient in vitro system on potato tuber parenchyma slices at 25 ºC for 7 days, whereas unified stress was reliably simulated by OAMs in all the tissue cells. Such consistent ICA-strengthening in vitro was found to be induced according to the unique physicochemical features of each OAM as related to its lipophilicity (Ko/w), pKa, protonated proportion, and carbon chain length by the following parameters: OAM dissociation constant (Kdiss), adsorption affinity constant (KA), number of adsorbed OAMs required for ICA response (cooperativity factor) and the water-induced ICA (ICAwater). Notably, ICA-strengthening is accompanied by cell sap leakage, reflecting cell membrane rupture. In vitro, stress simulation by OAMs at pH<pKa facilitated the consistent assembly of ICAstrengthening agents, which we were able to characterize for the first time at the molecular level within purified insoluble cell wall of ICA-strengthened tissue. (a) With solid-state NMR, we established the chemical structure and covalent binding to cell walls of suberin-like agents associated exclusively with ICA strengthening [appendix 3 (Yu et al., 2006)]; (b) Using proteomics, 8 isoforms of cell wall-bound patatin (a soluble vacuolar 42-kDa protein) were identified exclusively in ICA-strengthened tissue; (c) With light/electron microscopy, ultrastructural characterization, histochemistry and immunolabeling, we co-localized patatin and pectin in the primary cell wall and prominently in the MLX; (d) determination of cell wall composition (pectin, neutral sugars, Ca-pectate) yielded similar results in both controls and ICA-strengthened tissue, implicating factors other than PME activity, Ca2+ or borate ions; (e) X-ray powder diffraction experiments revealed that the cellulose crystallinity in the cell wall is masked by pectin and neutral sugars (mainly galactan), whereas heat or enzymatic pectin degradation exposed the crystalline cellulose structure. Thus, we found that exclusively in ICA-strengthened tissue, heat-resistant pectin is evident in the presence of patatin and suberinlike agents, where the cellulose crystallinity was more hidden than in fresh control tissue. Conclusions: Stress response ICA-strengthening is simulated consistently by OAMs at pH< pKa, although PME and formation of Ca-pectate and RG-II-borate are inhibited. By contrast, at pH>pKa and particularly at pH 7, ICA-strengthening is mostly inhibited, although PME activity and formation of Ca-pectate or RG-II-borate are known to be facilitated. We found that upon stress, vacuolar patatin is released with cell sap leakage, allowing the patatin to associate with the pectin in both the primary cell wall and the MLX. The stress response also includes formation of covalently bound suberin-like polyesters within the insoluble cell wall. The experiments validated the hypotheses, thus led to a novel picture of the structural and molecular alterations responsible for the textural behavior of potato tuber. These findings represent a breakthrough towards understanding of the hardening syndrome, laying the groundwork for potato-handling strategies that assure textural quality of industrially processed particularly in fresh peeled cut tubers, ready-to-prepare and frozen preserved products.
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Quantitative x-ray powder diffraction methods for clinker and cement. Gaithersburg, MD: National Institute of Standards and Technology, 1994. http://dx.doi.org/10.6028/nist.ir.5403.

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