Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.en-gbCopyright (c) 2018 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttps://journals.iucr.orgurn:issn:0108-7673Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2018 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imageNonlinear optical organic inorganic crystals: Synthesis, structural analysis, and verification of harmonic generation in tri-(o-Chloroanilinium Nitrate)
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We discuss in this work, the fundamental question concerning the structure-properties relationship of an interesting organic inorganic material. This analysis is based on the structural investigation coupled to the Hirshfeld surfaces and nonlinear optical (NLO) properties.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Hamza Athmani et al.doi:10.1107/S2053273318014122International Union of CrystallographyWe discuss in this work, the fundamental question concerning the structure-properties relationship of an interesting organic inorganic material. This analysis is based on the structural investigation coupled to the Hirshfeld surfaces and nonlinear optical (NLO) properties.enSTRUCTURAL ANALYSIS; INTERMOLECULAR INTERACTIONS; HIRSHFELD SURFACES ANALYSIS; NONLINEAR OPTICAL PROPERTIESWe discuss in this work, the fundamental question concerning the structure-properties relationship of an interesting organic inorganic material. This analysis is based on the structural investigation coupled to the Hirshfeld surfaces and nonlinear optical (NLO) properties.text/htmlNonlinear optical organic inorganic crystals: Synthesis, structural analysis, and verification of harmonic generation in tri-(o-Chloroanilinium Nitrate)textReducing dynamical electron scattering reveals hydrogen atoms
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Experimental and computational reduction of dynamical electron scattering allows visualizing individual hydrogen atomsCopyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Max T. B. Clabbers et al.doi:10.1107/S2053273318013918International Union of CrystallographyExperimental and computational reduction of dynamical electron scattering allows visualizing individual hydrogen atomsenDYNAMICAL SCATTERING; ELECTRON DIFFRACTION; HYDROGEN ATOMS; NANOCRYSTALS; DYNAMICAL SCATTERING; ELECTRON DIFFRACTION; HYDROGEN ATOMS; NANOCRYSTALSExperimental and computational reduction of dynamical electron scattering allows visualizing individual hydrogen atomstext/htmlReducing dynamical electron scattering reveals hydrogen atomstextCrystal symmetry aspects of materials with magnetic spin reorientation
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The symmetry of materials which undergo a continuous spin reorientation can be only triclinic or monoclinic.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Radosław Przeniosło et al.doi:10.1107/S2053273318012822International Union of CrystallographyThe symmetry of materials which undergo a continuous spin reorientation can be only triclinic or monoclinic.enSPIN REORIENTATION; MAGNETIC ORDERING; MAGNETIC SPACE GROUP; SYMMETRY; NEUTRON DIFFRACTION; X-RAY DIFFRACTION; PR3RU4AL12; MN2S3; TBCO3B2; [ALPHA]-FE2O3; HAEMATITEThe symmetry of materials which undergo a continuous spin reorientation can be only triclinic or monoclinic.text/htmlCrystal symmetry aspects of materials with magnetic spin reorientationtextAn accurate theory of X-ray coplanar multiple SRMS diffractometry
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An accurate theory of X-ray coplanar multiple diffraction in an experimental setup that consists of a synchrotron radiation (SR) source, double-crystal monochromator (M) and slit (S), in brief the theory of coplanar multiple SRMS diffractometry, is reported. It is shown that such a setup allows one to measure the rocking curves close to the case of the monochromatic incident plane wave with high-order reflections by monochromator crystals.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733V. G. Kohndoi:10.1107/S2053273318012615International Union of CrystallographyAn accurate theory of X-ray coplanar multiple diffraction in an experimental setup that consists of a synchrotron radiation (SR) source, double-crystal monochromator (M) and slit (S), in brief the theory of coplanar multiple SRMS diffractometry, is reported. It is shown that such a setup allows one to measure the rocking curves close to the case of the monochromatic incident plane wave with high-order reflections by monochromator crystals.enX-RAY DIFFRACTION; SILICON CRYSTAL; MULTIPLE DIFFRACTION; SYNCHROTRON RADIATION; SLIT DIFFRACTIONAn accurate theory of X-ray coplanar multiple diffraction in an experimental setup that consists of a synchrotron radiation (SR) source, double-crystal monochromator (M) and slit (S), in brief the theory of coplanar multiple SRMS diffractometry, is reported. It is shown that such a setup allows one to measure the rocking curves close to the case of the monochromatic incident plane wave with high-order reflections by monochromator crystals.text/htmlAn accurate theory of X-ray coplanar multiple SRMS diffractometrytextComputer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case
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Computer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case are reported. A spherical wave is created by an X-ray compound refractive lens. Diffraction focusing phenomena in one crystal and for the reflected beam, as well as in two crystals and for the twice-reflected beam, are simulated and discussed. How these phenomena may be used in an energy spectrometer is investigated.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Kohn and Smirnovadoi:10.1107/S2053273318012627International Union of CrystallographyComputer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case are reported. A spherical wave is created by an X-ray compound refractive lens. Diffraction focusing phenomena in one crystal and for the reflected beam, as well as in two crystals and for the twice-reflected beam, are simulated and discussed. How these phenomena may be used in an energy spectrometer is investigated.enX-RAY DIFFRACTION; DIFFRACTION FOCUSING; COMPOUND REFRACTIVE LENS; SYNCHROTRON RADIATION; XFEL ENERGY SPECTROMETERComputer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case are reported. A spherical wave is created by an X-ray compound refractive lens. Diffraction focusing phenomena in one crystal and for the reflected beam, as well as in two crystals and for the twice-reflected beam, are simulated and discussed. How these phenomena may be used in an energy spectrometer is investigated.text/htmlComputer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue casetextIntensity distribution profile of double Bragg scattering in the small-angle region from highly oriented pyrolytic graphite
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The intensity profile of double Bragg scattering from uniaxial polycrystalline materials, such as highly oriented pyrolytic graphite (HOPG), is calculated theoretically and compared with that observed experimentally. The intensity profile is related to the orientational distribution of crystallites.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Ohmasa and Chibadoi:10.1107/S2053273318012469International Union of CrystallographyThe intensity profile of double Bragg scattering from uniaxial polycrystalline materials, such as highly oriented pyrolytic graphite (HOPG), is calculated theoretically and compared with that observed experimentally. The intensity profile is related to the orientational distribution of crystallites.enDOUBLE BRAGG SCATTERING; SMALL-ANGLE X-RAY SCATTERING; HIGHLY ORIENTED PYROLYTIC GRAPHITE; HOPG; INTENSITY PROFILESThe intensity profile of double Bragg scattering from uniaxial polycrystalline materials, such as highly oriented pyrolytic graphite (HOPG), is calculated theoretically and compared with that observed experimentally. The intensity profile is related to the orientational distribution of crystallites.text/htmlIntensity distribution profile of double Bragg scattering in the small-angle region from highly oriented pyrolytic graphitetextOn the origin of crystallinity: a lower bound for the regularity radius of Delone sets
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A new lower bound is proved for the regularity radius of a Delone set in dimensions d greater than or equal to 3.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Igor A. Baburin et al.doi:10.1107/S2053273318012135International Union of CrystallographyA new lower bound is proved for the regularity radius of a Delone set in dimensions d greater than or equal to 3.enDELONE SET; REGULARITY RADIUSA new lower bound is proved for the regularity radius of a Delone set in dimensions d greater than or equal to 3.text/htmlOn the origin of crystallinity: a lower bound for the regularity radius of Delone setstextAperiodic Crystals. From Modulated Phases to Quasicrystals: Structure and Properties. Second edition. By Ted Janssen, Gervais Chapuis and Marc de Boissieu. Oxford University Press, 2018. Pp. 560. Price GBP 45.00 (paperback). ISBN 9780198824442.
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Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Walter Steurerdoi:10.1107/S2053273318012032International Union of CrystallographyenBOOK REVIEWS; APERIODIC CRYSTALS; MODULATED PHASES; QUASICRYSTALStext/htmlAperiodic Crystals. From Modulated Phases to Quasicrystals: Structure and Properties. Second edition. By Ted Janssen, Gervais Chapuis and Marc de Boissieu. Oxford University Press, 2018. Pp. 560. Price GBP 45.00 (paperback). ISBN 9780198824442.textA tenfold twin of the CrB structure type
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The structure of the tenfold twins formed by CrB-type NiZr is explained by an idealization of the NiZr crystal structure, involving atoms occupying the nodes of a pentagonal {\bb Z}-module, and the chiral twin structure being parameterized by a spiral generating formula.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Wolfgang Hornfeckdoi:10.1107/S2053273318011828International Union of CrystallographyThe structure of the tenfold twins formed by CrB-type NiZr is explained by an idealization of the NiZr crystal structure, involving atoms occupying the nodes of a pentagonal {\bb Z}-module, and the chiral twin structure being parameterized by a spiral generating formula.enTWINNING; SPIRAL GROWTH; INTERMETALLICS; DECAGONAL SYMMETRY; APERIODIC CRYSTALSThe structure of the tenfold twins formed by CrB-type NiZr is explained by an idealization of the NiZr crystal structure, involving atoms occupying the nodes of a pentagonal {\bb Z}-module, and the chiral twin structure being parameterized by a spiral generating formula.text/htmlA tenfold twin of the CrB structure typetextSimulating the diffraction line profile from nanocrystalline powders using a spherical harmonics expansion
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A spherical harmonics expansion is proposed to model the diffraction line profile from nanocrystalline powders. The procedure is computationally efficient and applicable to any crystallite shape and size.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Beyerlein and Scardidoi:10.1107/S2053273318011452International Union of CrystallographyA spherical harmonics expansion is proposed to model the diffraction line profile from nanocrystalline powders. The procedure is computationally efficient and applicable to any crystallite shape and size.enLINE PROFILE ANALYSIS; NANOCRYSTALLINE MATERIALS; POWDER DIFFRACTION; DOMAIN SIZE BROADENINGA spherical harmonics expansion is proposed to model the diffraction line profile from nanocrystalline powders. The procedure is computationally efficient and applicable to any crystallite shape and size.text/htmlSimulating the diffraction line profile from nanocrystalline powders using a spherical harmonics expansiontextAtomic scale analyses of {\bb Z}-module defects in an NiZr alloy
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This article describes the observation and determination of {\bb Z}-module defects (twins, translation faults and module dislocations) in NiZr by high-resolution electron microscopy (HREM), and scanning transmission electron microscopy bright-field (STEM-BF) and high-angle annular dark-field (STEM-HAADF).Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Abdullah Sirindil et al.doi:10.1107/S2053273318011439International Union of CrystallographyThis article describes the observation and determination of {\bb Z}-module defects (twins, translation faults and module dislocations) in NiZr by high-resolution electron microscopy (HREM), and scanning transmission electron microscopy bright-field (STEM-BF) and high-angle annular dark-field (STEM-HAADF).en{\BB Z}-MODULE; DEFECTS; TWINS; DISLOCATIONS; HREM-HAADFThis article describes the observation and determination of {\bb Z}-module defects (twins, translation faults and module dislocations) in NiZr by high-resolution electron microscopy (HREM), and scanning transmission electron microscopy bright-field (STEM-BF) and high-angle annular dark-field (STEM-HAADF).text/htmlAtomic scale analyses of {\bb Z}-module defects in an NiZr alloytextBlind lattice-parameter determination of cubic and tetragonal phases with high accuracy using a single EBSD pattern
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A reliable method which can accurately derive the Bravais-lattice type and lattice parameters of unknown phases from a single EBSD pattern without a priori knowledge is proposed. By solving the geometric relationships in an EBSD pattern based on a huge overdetermined system of equations, error accumulation can be avoided, with the relative errors confined to ∼1% for lattice parameters, <0.4% for axial ratios and ∼0.1° for crystal orientation.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Ming Han et al.doi:10.1107/S2053273318010963International Union of CrystallographyA reliable method which can accurately derive the Bravais-lattice type and lattice parameters of unknown phases from a single EBSD pattern without a priori knowledge is proposed. By solving the geometric relationships in an EBSD pattern based on a huge overdetermined system of equations, error accumulation can be avoided, with the relative errors confined to ∼1% for lattice parameters, <0.4% for axial ratios and ∼0.1° for crystal orientation.enELECTRON BACKSCATTER DIFFRACTION; EBSD; BRAVAIS LATTICES; LATTICE PARAMETERS; KIKUCHI PATTERNSA reliable method which can accurately derive the Bravais-lattice type and lattice parameters of unknown phases from a single EBSD pattern without a priori knowledge is proposed. By solving the geometric relationships in an EBSD pattern based on a huge overdetermined system of equations, error accumulation can be avoided, with the relative errors confined to ∼1% for lattice parameters, <0.4% for axial ratios and ∼0.1° for crystal orientation.text/htmlBlind lattice-parameter determination of cubic and tetragonal phases with high accuracy using a single EBSD patterntext