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) 2015 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://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) 2015 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 imageTopological Crystallography of Gas Hydrates
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For investigation of the proton-disordered structure of clathrate hydrates, a new approach is presented which is based on the topological crystallography.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Gudkovskikh and Kirovdoi:10.1107/S2053273315008864International Union of CrystallographyFor investigation of the proton-disordered structure of clathrate hydrates, a new approach is presented which is based on the topological crystallography.enTOPOLOGICAL CRYSTALLOGRAPHY; QUOTIENT GRAPH; CLATHRATE HYDRATES; PROTON DISORDERFor investigation of the proton-disordered structure of clathrate hydrates, a new approach is presented which is based on the topological crystallography.text/htmlTopological Crystallography of Gas Hydrates textIdentification of inversion domains in KTiOPO4 via resonant X-ray diffraction
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The identification and high-resolution mapping of the absolute crystallographic structure in multi-domain ferroelectric KTiOPO4 is achieved through a novel synchrotron X-ray diffraction method. On a single Bragg reflection, the intensity ratio in resonant diffraction below and above the Ti absorption K edge demonstrates a domain contrast up to a factor of ∼270, thus implementing a non-contact, non-destructive imaging technique with micrometre spatial resolution, applicable to samples of arbitrarily large dimensions.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Federica Fabrizi et al.doi:10.1107/S2053273315007238International Union of CrystallographyThe identification and high-resolution mapping of the absolute crystallographic structure in multi-domain ferroelectric KTiOPO4 is achieved through a novel synchrotron X-ray diffraction method. On a single Bragg reflection, the intensity ratio in resonant diffraction below and above the Ti absorption K edge demonstrates a domain contrast up to a factor of ∼270, thus implementing a non-contact, non-destructive imaging technique with micrometre spatial resolution, applicable to samples of arbitrarily large dimensions.enRESONANT X-RAY DIFFRACTION; SYNCHROTRON RADIATION; IMAGING; ABSOLUTE STRUCTURE; INVERSION SYMMETRY; INVERSION DOMAINS; FERROELECTRICSThe identification and high-resolution mapping of the absolute crystallographic structure in multi-domain ferroelectric KTiOPO4 is achieved through a novel synchrotron X-ray diffraction method. On a single Bragg reflection, the intensity ratio in resonant diffraction below and above the Ti absorption K edge demonstrates a domain contrast up to a factor of ∼270, thus implementing a non-contact, non-destructive imaging technique with micrometre spatial resolution, applicable to samples of arbitrarily large dimensions.text/htmlIdentification of inversion domains in KTiOPO4 via resonant X-ray diffractiontextDiaphony, a measure of uniform distribution, and the Patterson function
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The number-theoretic concept of diaphony, as a measure of uniform distribution, is reviewed, highlighting its relation to crystallographic concepts like the largest interplanar spacing of a lattice, the structure factor equation, and the Patterson function.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Hornfeck and Kuhndoi:International Union of CrystallographyThe number-theoretic concept of diaphony, as a measure of uniform distribution, is reviewed, highlighting its relation to crystallographic concepts like the largest interplanar spacing of a lattice, the structure factor equation, and the Patterson function.enThe number-theoretic concept of diaphony, as a measure of uniform distribution, is reviewed, highlighting its relation to crystallographic concepts like the largest interplanar spacing of a lattice, the structure factor equation, and the Patterson function.text/htmlDiaphony, a measure of uniform distribution, and the Patterson functiontextApproximation of virus structure by icosahedral tilings
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733D. G. Salthouse et al.doi:International Union of Crystallographyentext/htmlApproximation of virus structure by icosahedral tilingstextIterative projection algorithms in protein crystallography. II. Application
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Iterative projection algorithms are used to determine the structures of two tetrameric proteins starting with only a low-resolution envelope and the position of the non-crystallographic axes.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Victor L. Lo et al.doi:10.1107/S2053273315005574International Union of CrystallographyIterative projection algorithms are used to determine the structures of two tetrameric proteins starting with only a low-resolution envelope and the position of the non-crystallographic axes.enITERATIVE PROJECTION ALGORITHMS; PHASING; DENSITY MODIFICATION; PHASE DETERMINATIONIterative projection algorithms are used to determine the structures of two tetrameric proteins starting with only a low-resolution envelope and the position of the non-crystallographic axes.text/htmlIterative projection algorithms in protein crystallography. II. ApplicationtextPairwise correlations in layered close-packed structures
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A closed-form method is developed to calculate correlation functions of arbitrarily stacked close-packed structures.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733P. M. Riechers et al.doi:10.1107/S2053273315005264International Union of CrystallographyA closed-form method is developed to calculate correlation functions of arbitrarily stacked close-packed structures.enX-RAY DIFFRACTION; PLANAR DISORDER; STACKING FAULT; Z-TRANSFORMATION; SPECTRAL DECOMPOSITION; PAIR DISTRIBUTION FUNCTIONA closed-form method is developed to calculate correlation functions of arbitrarily stacked close-packed structures.text/htmlPairwise correlations in layered close-packed structurestextAlgorithm for systematic peak extraction from atomic pair distribution functions
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This paper describes a method for unbiased peak extraction from atomic pair distribution functions using the information-theoretic Akaike information criterion.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733L. Granlund et al.doi:International Union of CrystallographyThis paper describes a method for unbiased peak extraction from atomic pair distribution functions using the information-theoretic Akaike information criterion.enPAIR DISTRIBUTION FUNCTION; PEAK EXTRACTION; MODEL SELECTION; AKAIKE INFORMATION CRITERIONThis paper describes a method for unbiased peak extraction from atomic pair distribution functions using the information-theoretic Akaike information criterion.text/htmlAlgorithm for systematic peak extraction from atomic pair distribution functionstextTheoretical study of the properties of X-ray diffraction moiré fringes. I
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A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Jun-ichi Yoshimuradoi:10.1107/S2053273315004970International Union of CrystallographyA detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail.enDIFFRACTION MOIRE FRINGES; PENDELLOSUNG OSCILLATION; PHASE JUMP; GAP PHASEA detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail.text/htmlTheoretical study of the properties of X-ray diffraction moiré fringes. Itext