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) 2017 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) 2017 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 imageDynamic Quantum Crystallography: Lattice dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol
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The performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on L-alanine, naphthalene and xylitol.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hoser and Madsendoi:10.1107/S2053273316018994International Union of CrystallographyThe performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on L-alanine, naphthalene and xylitol.enLATTICE-DYNAMICS; THERMODYNAMICS; REFINEMENT; BRAGG SCATTERINGThe performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on L-alanine, naphthalene and xylitol.text/htmlDynamic Quantum Crystallography: Lattice dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol textAsymmetry in Serial Femtosecond Crystallography Data
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Distribution analysis of intensity observations in SFX data processing helps to separate Bragg reflection from the background detector response.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Sharma et al.doi:10.1107/S2053273316018696International Union of CrystallographyDistribution analysis of intensity observations in SFX data processing helps to separate Bragg reflection from the background detector response.enEX-GAUSSIAN DISTRIBUTION; SERIAL FEMTOSECOND CRYSTALLOGRAPHY; BRAGG REFLECTIONS; SYSTEMATIC ABSENCE; INTENSITY DISTRIBUTIONDistribution analysis of intensity observations in SFX data processing helps to separate Bragg reflection from the background detector response.text/htmlAsymmetry in Serial Femtosecond Crystallography Data textComputer simulations of X-ray six-beam diffraction in a perfect silicon crystal. II
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Computer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733V. G. Kohndoi:International Union of CrystallographyComputer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.enX-RAY DIFFRACTION; SILICON CRYSTAL; SIX-BEAM DIFFRACTION; SECTION TOPOGRAPHY; COMPUTER SIMULATIONSComputer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.text/htmlComputer simulations of X-ray six-beam diffraction in a perfect silicon crystal. IItextA general algorithm for generating isotropy subgroups in superspace
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Irreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Stokes and Campbelldoi:10.1107/S2053273316017629International Union of CrystallographyIrreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.enIRREDUCIBLE REPRESENTATIONS; ISOTROPY SUBGROUPS; INCOMMENSURATE STRUCTURES; MODULATED STRUCTURES; SUPERSPACE GROUPS; ORDER PARAMETERIrreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.text/htmlA general algorithm for generating isotropy subgroups in superspacetextOrdering of convex polyhedra and the Fedorov algorithm
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The relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Yury L. Voytekhovskydoi:10.1107/S2053273316017095International Union of CrystallographyThe relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.enCONVEX N-ACRA; FEDOROV ALGORITHM; SIMPLE AND NON-SIMPLE POLYHEDRA; EXTRA VALENCIES; WEAK ORDERING OF N-ACRAThe relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.text/htmlOrdering of convex polyhedra and the Fedorov algorithmtextMPF, a multipurpose figure of merit for phasing procedures
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A new figure of merit MPF has been devised which may be usefully applied in different contexts of a phasing procedure.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Maria Cristina Burla et al.doi:10.1107/S2053273316016521International Union of CrystallographyA new figure of merit MPF has been devised which may be usefully applied in different contexts of a phasing procedure.enFIGURE OF MERIT; PHASING; PHASE REFINEMENT; DIRECT METHODSA new figure of merit MPF has been devised which may be usefully applied in different contexts of a phasing procedure.text/htmlMPF, a multipurpose figure of merit for phasing procedurestextLattice reduction using a Euclidean algorithm
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The reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733A. Mujicadoi:10.1107/S2053273316015539International Union of CrystallographyThe reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.enREDUCTION OF LATTICES; AB INITIO CALCULATIONS; STRUCTURE SEARCH; EUCLIDEAN ALGORITHM; SUPERCELLSThe reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.text/htmlLattice reduction using a Euclidean algorithmtextHow many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?
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The critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733T. Jahn et al.doi:10.1107/S2053273316015114International Union of CrystallographyThe critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.enCOHERENT X-RAY DIFFRACTIVE IMAGING; CDI; IMAGE RECONSTRUCTION; PHASE RETRIEVAL; MAXIMUM LIKELIHOODThe critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.text/htmlHow many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?textBasic Elements of Crystallography. 2nd edition. By Nevill Gonzalez Szwacki and Teresa Szwacka. Pan Stanford Publishing, 2016. Pp. x + 324. Price USD 79.95 (softcover). ISBN 9789814613576.
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Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Massimo Nespolodoi:10.1107/S2053273316014169International Union of CrystallographyenBOOK REVIEW; BASIC CRYSTALLOGRAPHYtext/htmlBasic Elements of Crystallography. 2nd edition. By Nevill Gonzalez Szwacki and Teresa Szwacka. Pan Stanford Publishing, 2016. Pp. x + 324. Price USD 79.95 (softcover). ISBN 9789814613576.text2-Periodic self-dual tilings
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All uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Delgado-Friedrichs and O'Keeffedoi:10.1107/S2053273316013917International Union of CrystallographyAll uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.enNETS; SELF-DUAL TILINGSAll uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.text/html2-Periodic self-dual tilingstextConstraint-induced direct phasing method
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A constraint-induced direct phasing method has been developed to improve structure-solution determination for low-resolution X-ray powder diffraction data.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hongliang Xudoi:10.1107/S2053273316013875International Union of CrystallographyA constraint-induced direct phasing method has been developed to improve structure-solution determination for low-resolution X-ray powder diffraction data.enPOWDER DIFFRACTION; POWDER SHAKE-AND-BAKE; DIRECT PHASING METHODS; LOW-RESOLUTION DATAA constraint-induced direct phasing method has been developed to improve structure-solution determination for low-resolution X-ray powder diffraction data.text/htmlConstraint-induced direct phasing methodtextRevisiting La0.5Sr1.5MnO4 lattice distortion and charge ordering with multi-beam resonant diffraction
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Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Wen-Chung Liu et al.doi:10.1107/S2053273316013759International Union of CrystallographySinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.enX-RAY MULTIPLE DIFFRACTION; DYNAMICAL X-RAY DIFFRACTION THEORY; LA0.5SR1.5MNO4Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.text/htmlRevisiting La0.5Sr1.5MnO4 lattice distortion and charge ordering with multi-beam resonant diffractiontextSphere packings as a tool for the description of martensitic phase transformations
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Martensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Heidrun Sowadoi:10.1107/S2053273316013425International Union of CrystallographyMartensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.enSPHERE PACKINGS; MARTENSITIC TRANSFORMATIONS; ORIENTATION RELATIONSHIPS; GROUP-SUBGROUP RELATIONSMartensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.text/htmlSphere packings as a tool for the description of martensitic phase transformationstext