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) 2019 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) 2019 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 imageXGANDALF – Extended Gradient Descent Algorithm for Lattice Finding
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Description and evaluation of XGANDALF – Extended Gradient Descent Algorithm for Lattice Finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Yaroslav Gevorkov et al.doi:10.1107/S2053273319010593International Union of CrystallographyDescription and evaluation of XGANDALF – Extended Gradient Descent Algorithm for Lattice Finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns.enINDEXING; XGANDALF; CRYSTFEL; MULTI-LATTICEDescription and evaluation of XGANDALF – Extended Gradient Descent Algorithm for Lattice Finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns.text/htmlXGANDALF – Extended Gradient Descent Algorithm for Lattice FindingtextX-ray diffraction in superabsorbing crystals: absorption intrinsic width
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This article presents an analytical description of the X-ray diffraction peak profile of superabsorbing crystals. For thick crystals, the absorption intrinsic profile is described by a Lorentzian and characterized by an absorption intrinsic width.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733A. N. C. Lima et al.doi:10.1107/S2053273319009732International Union of CrystallographyThis article presents an analytical description of the X-ray diffraction peak profile of superabsorbing crystals. For thick crystals, the absorption intrinsic profile is described by a Lorentzian and characterized by an absorption intrinsic width.enSOFT X-RAY DIFFRACTION; SUPERABSORBING CRYSTAL; ABSORPTION INTRINSIC WIDTH; PEAK PROFILEThis article presents an analytical description of the X-ray diffraction peak profile of superabsorbing crystals. For thick crystals, the absorption intrinsic profile is described by a Lorentzian and characterized by an absorption intrinsic width.text/htmlX-ray diffraction in superabsorbing crystals: absorption intrinsic widthtextUsing the singular value decomposition to extract 2D correlation functions from scattering patterns
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The truncated singular value decomposition is applied to extract the underlying 2D correlation functions from small-angle scattering patterns.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Philipp Bender et al.doi:10.1107/S205327331900891XInternational Union of CrystallographyThe truncated singular value decomposition is applied to extract the underlying 2D correlation functions from small-angle scattering patterns.enSMALL-ANGLE SCATTERING; CORRELATION FUNCTION; 2D FOURIER TRANSFORM; ANISOTROPIC NANOPARTICLES; SINGULAR VALUE DECOMPOSITION; ANISOTROPIC STRUCTURES; NANOPARTICLES; NOISE FILTERINGThe truncated singular value decomposition is applied to extract the underlying 2D correlation functions from small-angle scattering patterns.text/htmlUsing the singular value decomposition to extract 2D correlation functions from scattering patternstextLocal and global color symmetries of a symmetrical pattern
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Given a symmetrical pattern {\cal P} consisting of disjoint congruent symmetric motifs, this paper discusses a method in arriving at a coloring of {\cal P} which is perfect and transitive under its global symmetry group G; and where the coloring of each motif is also perfect and transitive under its own group of symmetries, referred to as local symmetries of {\cal P}. The coloring of {\cal P} is coordinated with the property that the symmetry of {\cal P}, that is both a global and local symmetry, effects the same permutation of the colors of {\cal P} and the corresponding motif, respectively.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Agatha Kristel Abila et al.doi:10.1107/S2053273319008763International Union of CrystallographyGiven a symmetrical pattern {\cal P} consisting of disjoint congruent symmetric motifs, this paper discusses a method in arriving at a coloring of {\cal P} which is perfect and transitive under its global symmetry group G; and where the coloring of each motif is also perfect and transitive under its own group of symmetries, referred to as local symmetries of {\cal P}. The coloring of {\cal P} is coordinated with the property that the symmetry of {\cal P}, that is both a global and local symmetry, effects the same permutation of the colors of {\cal P} and the corresponding motif, respectively.enCOLOR SYMMETRY; LOCAL SYMMETRY; GLOBAL SYMMETRY; PERFECT COLORINGS; TRANSITIVE PERFECT COLORINGSGiven a symmetrical pattern {\cal P} consisting of disjoint congruent symmetric motifs, this paper discusses a method in arriving at a coloring of {\cal P} which is perfect and transitive under its global symmetry group G; and where the coloring of each motif is also perfect and transitive under its own group of symmetries, referred to as local symmetries of {\cal P}. The coloring of {\cal P} is coordinated with the property that the symmetry of {\cal P}, that is both a global and local symmetry, effects the same permutation of the colors of {\cal P} and the corresponding motif, respectively.text/htmlLocal and global color symmetries of a symmetrical patterntextAlgorithm for distance list extraction from pair distribution functions
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The atomic pair distribution function (PDF) represents the structure of a material as a list of distances between pairs of atoms. This article presents an algorithm that can extract the distance list from a measured PDF in a highly automated manner without prior knowledge of the structure.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Ran Gu et al.doi:10.1107/S2053273319008647International Union of CrystallographyThe atomic pair distribution function (PDF) represents the structure of a material as a list of distances between pairs of atoms. This article presents an algorithm that can extract the distance list from a measured PDF in a highly automated manner without prior knowledge of the structure.enPAIR DISTRIBUTION FUNCTION; DISTANCE LIST; PEAK EXTRACTION; DEBYE SCATTERING EQUATION; CURVE FITTINGThe atomic pair distribution function (PDF) represents the structure of a material as a list of distances between pairs of atoms. This article presents an algorithm that can extract the distance list from a measured PDF in a highly automated manner without prior knowledge of the structure.text/htmlAlgorithm for distance list extraction from pair distribution functionstextA new method for in situ structural investigations of nano-sized amorphous and crystalline materials using mixed-flow reactors
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A novel method is introduced for in situ X-ray total scattering experiments. Two examples of the method as applied to non-classical nucleation and crystal growth studies are discussed.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Alexandria Hoeher et al.doi:10.1107/S2053273319008623International Union of CrystallographyA novel method is introduced for in situ X-ray total scattering experiments. Two examples of the method as applied to non-classical nucleation and crystal growth studies are discussed.enIN SITU X-RAY TOTAL SCATTERING; CRYSTALLIZATION; AMORPHOUS CALCIUM PHOSPHATE; AMORPHOUS CALCIUM CARBONATE; PAIR DISTRIBUTION FUNCTION ANALYSISA novel method is introduced for in situ X-ray total scattering experiments. Two examples of the method as applied to non-classical nucleation and crystal growth studies are discussed.text/htmlA new method for in situ structural investigations of nano-sized amorphous and crystalline materials using mixed-flow reactorstextAnomalous X-ray diffraction from ω nanoparticles in β-Ti(Mo) single crystals
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Anomalous X-ray diffraction was used to study the energy dependence of diffuse scattering around the reciprocal-lattice point h = [006]β \equiv [06{\overline 6}3]_\omega of a Ti–15Mo single crystal. The diffuse scattering as well as its energy dependence around an Mo K absorption edge were qualitatively explained by a numerical model of ω particles which elastically deform the surrounding β matrix.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Jana Šmilauerová et al.doi:10.1107/S2053273319008428International Union of CrystallographyAnomalous X-ray diffraction was used to study the energy dependence of diffuse scattering around the reciprocal-lattice point h = [006]β \equiv [06{\overline 6}3]_\omega of a Ti–15Mo single crystal. The diffuse scattering as well as its energy dependence around an Mo K absorption edge were qualitatively explained by a numerical model of ω particles which elastically deform the surrounding β matrix.enANOMALOUS X-RAY DIFFRACTION; METASTABLE [BETA]-TI ALLOYS; DIFFUSE SCATTERING; [OMEGA] PHASEAnomalous X-ray diffraction was used to study the energy dependence of diffuse scattering around the reciprocal-lattice point h = [006]β \equiv [06{\overline 6}3]_\omega of a Ti–15Mo single crystal. The diffuse scattering as well as its energy dependence around an Mo K absorption edge were qualitatively explained by a numerical model of ω particles which elastically deform the surrounding β matrix.text/htmlAnomalous X-ray diffraction from ω nanoparticles in β-Ti(Mo) single crystalstextCoordination shells and coordination numbers of the vertex graph of the Ammann–Beenker tiling
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A growth form and an asymptotic formula for the coordination sequence of the vertex graph of the Ammann–Beenker tiling are obtained.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Shutov and Maleevdoi:10.1107/S2053273319008179International Union of CrystallographyA growth form and an asymptotic formula for the coordination sequence of the vertex graph of the Ammann–Beenker tiling are obtained.enVERTEX GRAPH OF THE AMMANN-BEENKER TILING; COORDINATION SEQUENCES; COORDINATION SHELLS; GROWTH FORMA growth form and an asymptotic formula for the coordination sequence of the vertex graph of the Ammann–Beenker tiling are obtained.text/htmlCoordination shells and coordination numbers of the vertex graph of the Ammann–Beenker tilingtextRobust minimal matching rules for quasicrystals
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An algorithmic procedure is proposed for extraction of physically meaningful matching rules directly from the phased diffraction data of a quasicrystal.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Kalugin and Katzdoi:10.1107/S2053273319008180International Union of CrystallographyAn algorithmic procedure is proposed for extraction of physically meaningful matching rules directly from the phased diffraction data of a quasicrystal.enQUASICRYSTALS; MATCHING RULES; QUASIPERIODIC TILINGSAn algorithmic procedure is proposed for extraction of physically meaningful matching rules directly from the phased diffraction data of a quasicrystal.text/htmlRobust minimal matching rules for quasicrystalstextA Journey into Reciprocal Space: A Crystallographer's Perspective. By A. M. Glazer. Morgan & Claypool, 2017. Paperback, pp. 190. Price USD 55.00. ISBN 9781681746203.
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Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Berthold Stögerdoi:10.1107/S2053273319006983International Union of CrystallographyenBOOK REVIEW; RECIPROCAL SPACEtext/htmlA Journey into Reciprocal Space: A Crystallographer's Perspective. By A. M. Glazer. Morgan & Claypool, 2017. Paperback, pp. 190. Price USD 55.00. ISBN 9781681746203.textIslamic Geometric Patterns: Their Historical Development and Traditional Methods of Construction with a chapter on the use of computer algorithms to generate Islamic geometric patterns by Craig Kaplan. By Jay Bonner. Springer, 2017. Pp. XXV+525. Price USD 139.00. ISBN 978-1-4939-7921-9 (softcover) 978-1-4419-0216-0 (hardcover). ISBN 978-1-4419-0216-0.
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Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Greg McColmdoi:International Union of CrystallographyenBOOK REVIEW; ISLAMIC GEOMETRIC PATTERNStext/htmlIslamic Geometric Patterns: Their Historical Development and Traditional Methods of Construction with a chapter on the use of computer algorithms to generate Islamic geometric patterns by Craig Kaplan. By Jay Bonner. Springer, 2017. Pp. XXV+525. Price USD 139.00. ISBN 978-1-4939-7921-9 (softcover) 978-1-4419-0216-0 (hardcover). ISBN 978-1-4419-0216-0.text