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) 2020 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) 2020 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 imageA 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) 2020 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.textSpiral tetrahedral packing in the β-Mn crystal as symmetry realization of the 8-Dimensional E8 lattice
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The 2D projection of all atomic positions in the β-Mn unit cells [shows that they] are situated on three circumferences containing 2D projections of 90 vertices of the {3, 3, 5} polytope on the same plane. The exhaustive description of the non-crystallographic symmetry of the β-Mn crystal has been achieved by using the 8D E8 lattice in which both the 4D {3, 3, 5} polytope and cubic 6D B6 lattice can be inserted.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Alexander Talis et al.doi:10.1107/S2053273320012978International Union of CrystallographyThe 2D projection of all atomic positions in the β-Mn unit cells [shows that they] are situated on three circumferences containing 2D projections of 90 vertices of the {3, 3, 5} polytope on the same plane. The exhaustive description of the non-crystallographic symmetry of the β-Mn crystal has been achieved by using the 8D E8 lattice in which both the 4D {3, 3, 5} polytope and cubic 6D B6 lattice can be inserted.en[BETA]-MN CRYSTAL; TETRAHEDRAL TILING; NON-CRYSTALLOGRAPHIC SYMMETRY; 4D {3, 3, 5} POLYTOPE; 8D E8 LATTICEThe 2D projection of all atomic positions in the β-Mn unit cells [shows that they] are situated on three circumferences containing 2D projections of 90 vertices of the {3, 3, 5} polytope on the same plane. The exhaustive description of the non-crystallographic symmetry of the β-Mn crystal has been achieved by using the 8D E8 lattice in which both the 4D {3, 3, 5} polytope and cubic 6D B6 lattice can be inserted.text/htmlSpiral tetrahedral packing in the β-Mn crystal as symmetry realization of the 8-Dimensional E8 latticetextIsogonal non-crystallographic periodic graphs based on knotted sodalite cages
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Knotted and linked zeolite framework types, based on the sodalite cage (truncated octahedron), are described. Such structures exhibit non-crystallographic symmetry.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Olaf Delgado-Friedrichs et al.doi:10.1107/S2053273320012905International Union of CrystallographyKnotted and linked zeolite framework types, based on the sodalite cage (truncated octahedron), are described. Such structures exhibit non-crystallographic symmetry.enKNOTTED FAU; LINKED FAU; NON-CRYSTALLOGRAPHIC SYMMETRY; SYSTREKnotted and linked zeolite framework types, based on the sodalite cage (truncated octahedron), are described. Such structures exhibit non-crystallographic symmetry.text/htmlIsogonal non-crystallographic periodic graphs based on knotted sodalite cagestextEmbedding parallelohedra into primitive cubic networks and structural automata description
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It is proved that any parallelohedron P as well as tiling by P, except the rhombic dodecahedron, can be embedded into the 3D pcu net. It is proved that for the rhombic dodecahedron, embedding into the 3D pcu net does not exist; however, embedding into the 4D pcu net does exist. For each parallelohedron the deterministic finite automaton is developed which models the growth of the crystalline structure with the same combinatorial type as the given parallelohedron.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Mikhail M. Bouniaev et al.doi:10.1107/S2053273320011663International Union of CrystallographyIt is proved that any parallelohedron P as well as tiling by P, except the rhombic dodecahedron, can be embedded into the 3D pcu net. It is proved that for the rhombic dodecahedron, embedding into the 3D pcu net does not exist; however, embedding into the 4D pcu net does exist. For each parallelohedron the deterministic finite automaton is developed which models the growth of the crystalline structure with the same combinatorial type as the given parallelohedron.enPARALLELOHEDRA; CRYSTALLINE STRUCTURES; PRIMITIVE CUBIC NETS; DETERMINISTIC FINITE AUTOMATA; STRUCTURAL AUTOMATAIt is proved that any parallelohedron P as well as tiling by P, except the rhombic dodecahedron, can be embedded into the 3D pcu net. It is proved that for the rhombic dodecahedron, embedding into the 3D pcu net does not exist; however, embedding into the 4D pcu net does exist. For each parallelohedron the deterministic finite automaton is developed which models the growth of the crystalline structure with the same combinatorial type as the given parallelohedron.text/htmlEmbedding parallelohedra into primitive cubic networks and structural automata descriptiontextSimilarity isometries of point packings
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The notion of similarity isometries is extended to point packings. A characterization for the similarity isometries of point packings is provided and some planar examples are discusssed. Similarity isometries of point packings about points different from the origin are also examined by studying similarity isometries of shifted point packings.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Arias and Loquiasdoi:10.1107/S2053273320011547International Union of CrystallographyThe notion of similarity isometries is extended to point packings. A characterization for the similarity isometries of point packings is provided and some planar examples are discusssed. Similarity isometries of point packings about points different from the origin are also examined by studying similarity isometries of shifted point packings.enSIMILARITY ISOMETRIES; SIMILAR SUBLATTICES; POINT PACKINGS; HEXAGONAL PACKINGSThe notion of similarity isometries is extended to point packings. A characterization for the similarity isometries of point packings is provided and some planar examples are discusssed. Similarity isometries of point packings about points different from the origin are also examined by studying similarity isometries of shifted point packings.text/htmlSimilarity isometries of point packingstextElectron image contrast analysis of mosaicity in rutile nanocrystals using direct electron detection
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High-resolution electron microscopy image contrast obtained from a rutile nanocrystal using direct electron detection is quantified and interpreted based on a model of mosaic crystals.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Aram Yoon et al.doi:10.1107/S2053273320011055International Union of CrystallographyHigh-resolution electron microscopy image contrast obtained from a rutile nanocrystal using direct electron detection is quantified and interpreted based on a model of mosaic crystals.enRUTILE NANOCRYSTALS; MOSAICITY; QUANTITATIVE HREM; STOBBS FACTORHigh-resolution electron microscopy image contrast obtained from a rutile nanocrystal using direct electron detection is quantified and interpreted based on a model of mosaic crystals.text/htmlElectron image contrast analysis of mosaicity in rutile nanocrystals using direct electron detectiontextA flexible and standalone forward simulation model for laboratory X-ray diffraction contrast tomography
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A flexible and standalone forward simulation model has been developed to compute the diffraction projections for laboratory diffraction contrast tomography (LabDCT). The outputs are expected to be of great value for all present users of LabDCT as well as interested new users.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733H. Fang et al.doi:10.1107/S2053273320010852International Union of CrystallographyA flexible and standalone forward simulation model has been developed to compute the diffraction projections for laboratory diffraction contrast tomography (LabDCT). The outputs are expected to be of great value for all present users of LabDCT as well as interested new users.en3D GRAIN MAPPING; DIFFRACTION CONTRAST TOMOGRAPHY; X-RAY DIFFRACTION; FORWARD SIMULATION; GRAIN RECONSTRUCTIONA flexible and standalone forward simulation model has been developed to compute the diffraction projections for laboratory diffraction contrast tomography (LabDCT). The outputs are expected to be of great value for all present users of LabDCT as well as interested new users.text/htmlA flexible and standalone forward simulation model for laboratory X-ray diffraction contrast tomographytextFast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. III. Application to crystal structures via the Ewald and direct summation methods
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The exact potential and multipole moment method for fast and accurate evaluation of the intermolecular electrostatic interaction energies using the pseudoatom-based charge distributions is extended to the calculation of energies in molecular crystal structures. The proposed Ewald and direct summation techniques correctly account for the electron-density penetration effects that in the benchmark systems constitute 24–68% of the total electrostatic interaction energies, and thus cannot be ignored. In agreement with the literature, the Ewald summation method offers a higher precision of the evaluated energies (10−5 kJ mol−1) and a significantly better computational performance.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Daniel Nguyen et al.doi:10.1107/S2053273320009584International Union of CrystallographyThe exact potential and multipole moment method for fast and accurate evaluation of the intermolecular electrostatic interaction energies using the pseudoatom-based charge distributions is extended to the calculation of energies in molecular crystal structures. The proposed Ewald and direct summation techniques correctly account for the electron-density penetration effects that in the benchmark systems constitute 24–68% of the total electrostatic interaction energies, and thus cannot be ignored. In agreement with the literature, the Ewald summation method offers a higher precision of the evaluated energies (10−5 kJ mol−1) and a significantly better computational performance.enELECTROSTATIC INTERACTION ENERGY; CHARGE DENSITY; PSEUDOATOM MODEL; LOWDIN [ALPHA]-FUNCTION; MULTIPOLE EXPANSION; EWALD SUMMATION; LATTICE SUMSThe exact potential and multipole moment method for fast and accurate evaluation of the intermolecular electrostatic interaction energies using the pseudoatom-based charge distributions is extended to the calculation of energies in molecular crystal structures. The proposed Ewald and direct summation techniques correctly account for the electron-density penetration effects that in the benchmark systems constitute 24–68% of the total electrostatic interaction energies, and thus cannot be ignored. In agreement with the literature, the Ewald summation method offers a higher precision of the evaluated energies (10−5 kJ mol−1) and a significantly better computational performance.text/htmlFast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. III. Application to crystal structures via the Ewald and direct summation methodstext