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 imageShape transform phasing of edgy nanocrystals
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Reconstruction of an object from the averaged coherent diffracted intensity of finite crystals of that object with arbitrary lattice occupancies is possible. An algorithm capable of reconstructing both the so-called averaged shape transform and the object density at the same time is demonstrated.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733J. P. J. Chen et al.doi:10.1107/S205327331900113XInternational Union of CrystallographyReconstruction of an object from the averaged coherent diffracted intensity of finite crystals of that object with arbitrary lattice occupancies is possible. An algorithm capable of reconstructing both the so-called averaged shape transform and the object density at the same time is demonstrated.enPLEASE PROVIDE KEYWORDSReconstruction of an object from the averaged coherent diffracted intensity of finite crystals of that object with arbitrary lattice occupancies is possible. An algorithm capable of reconstructing both the so-called averaged shape transform and the object density at the same time is demonstrated.text/htmlShape transform phasing of edgy nanocrystalstextCharacterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite
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Quantitative parameters of modulated crystal structures are determined from density functional theory calculations applied to superstructures obtained using the superspace formalism. The example of mullite is used to demonstrate that with this approach versatile aspects ranging from ordering phenomena to phase diagrams can be understood on a new level.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Paul Benjamin Klar et al.doi:10.1107/S2053273319000846International Union of CrystallographyQuantitative parameters of modulated crystal structures are determined from density functional theory calculations applied to superstructures obtained using the superspace formalism. The example of mullite is used to demonstrate that with this approach versatile aspects ranging from ordering phenomena to phase diagrams can be understood on a new level.enDENSITY FUNCTIONAL THEORY (DFT); SUPERSPACE; MODULATION FUNCTIONS; AL/SI ORDERING; SILICATES; MULLITEQuantitative parameters of modulated crystal structures are determined from density functional theory calculations applied to superstructures obtained using the superspace formalism. The example of mullite is used to demonstrate that with this approach versatile aspects ranging from ordering phenomena to phase diagrams can be understood on a new level.text/htmlCharacterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullitetextExtension of transferable aspherical pseudoatom databank towards comparison of molecular electrostatic potentials for structure-activity studies
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The transferable aspherical pseudoatom databank, UBDB2018, is extended with over 130 new atom types present in small and biomolecules of importance in biology and chemistry. UBDB2018 is applicable to enhance the physical meaning of molecular electrostatic potentials to be used, among others, in drug discovery studies.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Kumar et al.doi:10.1107/S2053273319000482International Union of CrystallographyThe transferable aspherical pseudoatom databank, UBDB2018, is extended with over 130 new atom types present in small and biomolecules of importance in biology and chemistry. UBDB2018 is applicable to enhance the physical meaning of molecular electrostatic potentials to be used, among others, in drug discovery studies.enQUANTUM CRYSTALLOGRAPHY; PSEUDOATOM DATABANK; UBDB; ASPHERICAL SCATTERING FACTORS; ELECTROSTATIC POTENTIAL; TAAM; STRUCTURE REFINEMENT; X-RAY DIFFRACTION; ELECTRON DIFFRACTION; ELECTRON CRYSTALLOGRAPHY; QUANTUM CRYSTALLOGRAPHY; ASPHERICAL SCATTERING FACTORS; TAAM STRUCTURE REFINEMENT; MOLECULAR ELECTROSTATIC POTENTIAL; ELECTRON CRYSTALLOGRAPHYThe transferable aspherical pseudoatom databank, UBDB2018, is extended with over 130 new atom types present in small and biomolecules of importance in biology and chemistry. UBDB2018 is applicable to enhance the physical meaning of molecular electrostatic potentials to be used, among others, in drug discovery studies.text/htmlExtension of transferable aspherical pseudoatom databank towards comparison of molecular electrostatic potentials for structure-activity studies textAperiodic Order: Volume 2, Crystallography and Almost Periodicity. Edited by M. Baake and U. Grimm. Cambridge University Press, 2017. Pp. 404. Price GBP 110 (hardback). ISBN 9781139033862.
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Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Marc de Boissieudoi:10.1107/S2053273319000433International Union of CrystallographyenBOOK REVIEW; APERIODIC CRYSTALS; ALMOST PERIODICITYtext/htmlAperiodic Order: Volume 2, Crystallography and Almost Periodicity. Edited by M. Baake and U. Grimm. Cambridge University Press, 2017. Pp. 404. Price GBP 110 (hardback). ISBN 9781139033862.textThe transformation matrices (distortion, orientation, correspondence), their continuous forms and their variants
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Three transformation matrices (distortion, orientation and correspondence) define the crystallography of displacive phase transformations. An explanation is given of how to calculate them and their variants, and why they should be distinguished.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Cyril Cayrondoi:10.1107/S205327331900038XInternational Union of CrystallographyThree transformation matrices (distortion, orientation and correspondence) define the crystallography of displacive phase transformations. An explanation is given of how to calculate them and their variants, and why they should be distinguished.enPHASE TRANSFORMATIONS; VARIANTS; DISTORTION; TRANSFORMATION MATRICESThree transformation matrices (distortion, orientation and correspondence) define the crystallography of displacive phase transformations. An explanation is given of how to calculate them and their variants, and why they should be distinguished.text/htmlThe transformation matrices (distortion, orientation, correspondence), their continuous forms and their variantstextIdentification of the impurity phase in high-purity CeB6 by convergent-beam electron diffraction
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The impurity phase in high-purity CeB6 is unequivocally identified by first determining its space group, using an iterative convergent-beam electron diffraction (CBED) approach, and following this with an atomic structure confirmation by quantitative convergent-beam electron diffraction (QCBED) and high-angle annular dark-field scanning transmission electron microscopy.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Peng and Nakashimadoi:10.1107/S2053273319000354International Union of CrystallographyThe impurity phase in high-purity CeB6 is unequivocally identified by first determining its space group, using an iterative convergent-beam electron diffraction (CBED) approach, and following this with an atomic structure confirmation by quantitative convergent-beam electron diffraction (QCBED) and high-angle annular dark-field scanning transmission electron microscopy.enSPACE GROUP; CONVERGENT-BEAM ELECTRON DIFFRACTION; IMPURITY PHASE; QUANTITATIVE CONVERGENT-BEAM ELECTRON DIFFRACTION; GJONNES-MOODIE LINESThe impurity phase in high-purity CeB6 is unequivocally identified by first determining its space group, using an iterative convergent-beam electron diffraction (CBED) approach, and following this with an atomic structure confirmation by quantitative convergent-beam electron diffraction (QCBED) and high-angle annular dark-field scanning transmission electron microscopy.text/htmlIdentification of the impurity phase in high-purity CeB6 by convergent-beam electron diffractiontextBonding network and stability of clusters: the case study of the {\rm Al_{13}TM_4} pseudo-10fold surfaces
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Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Philippe Scheid et al.doi:10.1107/S2053273319000202International Union of CrystallographyenCOMPLEX INTERMETALLIC COMPOUNDS; SURFACES; BONDING; DENSITY FUNCTIONAL THEORYtext/htmlBonding network and stability of clusters: the case study of the {\rm Al_{13}TM_4} pseudo-10fold surfacestextFull real-space analysis of a dodecagonal quasicrystal
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Analysis of a dodecagonal quasicrystal based on 8100 vertices from atomically resolved scanning tunnelling mircoscopy has been carried out. A detailed frequency and orientational analysis is presented for the triangle–square–rhomb tiling of a BaTiO3-derived quasicrystal.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Sebastian Schenk et al.doi:10.1107/S2053273319000056International Union of CrystallographyAnalysis of a dodecagonal quasicrystal based on 8100 vertices from atomically resolved scanning tunnelling mircoscopy has been carried out. A detailed frequency and orientational analysis is presented for the triangle–square–rhomb tiling of a BaTiO3-derived quasicrystal.en2D OXIDE QUASICRYSTAL; BATIO3 ON PT(111); DODECAGONAL TILING; STATISTICAL ANALYSIS; SCANNING TUNNELLING MICROSCOPYAnalysis of a dodecagonal quasicrystal based on 8100 vertices from atomically resolved scanning tunnelling mircoscopy has been carried out. A detailed frequency and orientational analysis is presented for the triangle–square–rhomb tiling of a BaTiO3-derived quasicrystal.text/htmlFull real-space analysis of a dodecagonal quasicrystaltextGroup-theoretical analysis of 1:3 A-site-ordered perovskite formation
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A group-theoretical analysis of 1:3 A-site-ordered perovskite structures is reported.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Mikhail V. Talanovdoi:10.1107/S2053273318018338International Union of CrystallographyA group-theoretical analysis of 1:3 A-site-ordered perovskite structures is reported.enQUADRUPLE 1:3 A-SITE-ORDERED PEROVSKITES; GROUP-THEORETICAL ANALYSIS; LOW-SYMMETRY PHASE; FULL SET OF ORDER PARAMETERS; TILTS OF OCTAHEDRA; ARCHETYPE STRUCTUREA group-theoretical analysis of 1:3 A-site-ordered perovskite structures is reported.text/htmlGroup-theoretical analysis of 1:3 A-site-ordered perovskite formationtextAspects of the topology of actinide atom substructures in crystal structures and the concept of antiliquid
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Consideration of the maximum space-filling principle and the short-range (local) and long-range (translational) order using Voronoi–Dirichlet polyhedra reveals the most probable number of neighboring atoms and the concept of antiliquid.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Viktor N. Serezhkin et al.doi:10.1107/S2053273318018326International Union of CrystallographyConsideration of the maximum space-filling principle and the short-range (local) and long-range (translational) order using Voronoi–Dirichlet polyhedra reveals the most probable number of neighboring atoms and the concept of antiliquid.enACTINIDES; SUBSTRUCTURES; ANTILIQUID; VORONOI-DIRICHLET POLYHEDRAConsideration of the maximum space-filling principle and the short-range (local) and long-range (translational) order using Voronoi–Dirichlet polyhedra reveals the most probable number of neighboring atoms and the concept of antiliquid.text/htmlAspects of the topology of actinide atom substructures in crystal structures and the concept of antiliquidtextCO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment
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In situ single-crystal X-ray diffraction data were used to unravel the structural dynamics and enthalpy and entropy of adsorption of CO2 into Y zeolite. A principal-component-analysis- (PCA) based approach is applied in an innovative way to single-crystal X-ray diffraction data analysis, allowing one to selectively detect the information from the subset of active atoms. The potential of and limitations of PCA in single-crystal diffraction are discussed.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Eleonora Conterosito et al.doi:10.1107/S2053273318017618International Union of CrystallographyIn situ single-crystal X-ray diffraction data were used to unravel the structural dynamics and enthalpy and entropy of adsorption of CO2 into Y zeolite. A principal-component-analysis- (PCA) based approach is applied in an innovative way to single-crystal X-ray diffraction data analysis, allowing one to selectively detect the information from the subset of active atoms. The potential of and limitations of PCA in single-crystal diffraction are discussed.enIN SITU STUDIES; Y ZEOLITE; PRINCIPAL COMPONENT ANALYSIS; ENTHALPY OF ADSORPTION; ENTROPY OF ADSORPTIONIn situ single-crystal X-ray diffraction data were used to unravel the structural dynamics and enthalpy and entropy of adsorption of CO2 into Y zeolite. A principal-component-analysis- (PCA) based approach is applied in an innovative way to single-crystal X-ray diffraction data analysis, allowing one to selectively detect the information from the subset of active atoms. The potential of and limitations of PCA in single-crystal diffraction are discussed.text/htmlCO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experimenttextPrinciples of weakly ordered domains in intermetallics: the cooperative effects of atomic packing and electronics in Fe2Al5
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The Fe2Al5 structure is remarkable among intermetallic phases for its channels of weakly ordered Al atoms. This article traces the origins of these channels to the cooperative effects of soft atomic motions dictated by chemical pressure quadrupoles and preferred electron concentrations.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Anastasiya I. Vinokur et al.doi:10.1107/S2053273318017461International Union of CrystallographyThe Fe2Al5 structure is remarkable among intermetallic phases for its channels of weakly ordered Al atoms. This article traces the origins of these channels to the cooperative effects of soft atomic motions dictated by chemical pressure quadrupoles and preferred electron concentrations.enINTERMETALLIC PHASES; CHANNEL STRUCTURES; CHEMICAL BONDING THEORY; DISORDER; INCOMMENSURABILITYThe Fe2Al5 structure is remarkable among intermetallic phases for its channels of weakly ordered Al atoms. This article traces the origins of these channels to the cooperative effects of soft atomic motions dictated by chemical pressure quadrupoles and preferred electron concentrations.text/htmlPrinciples of weakly ordered domains in intermetallics: the cooperative effects of atomic packing and electronics in Fe2Al5textGrazing-incidence small-angle X-ray scattering study of correlated lateral density fluctuations in W/Si multilayers
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An inhomogeneity of material in W/Si multilayer structures was studied with grazing-incidence small-angle X-ray scattering. The experimental study revealed lateral density fluctuations in the Si spacer layers.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733K. V. Nikolaev et al.doi:10.1107/S2053273318017382International Union of CrystallographyAn inhomogeneity of material in W/Si multilayer structures was studied with grazing-incidence small-angle X-ray scattering. The experimental study revealed lateral density fluctuations in the Si spacer layers.enDIFFUSE SCATTERING; DENSITY FLUCTUATIONS; MULTILAYER COATINGS; THIN FILMSAn inhomogeneity of material in W/Si multilayer structures was studied with grazing-incidence small-angle X-ray scattering. The experimental study revealed lateral density fluctuations in the Si spacer layers.text/htmlGrazing-incidence small-angle X-ray scattering study of correlated lateral density fluctuations in W/Si multilayerstextHigh-speed tensor tomography: iterative reconstruction tensor tomography (IRTT) algorithm
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A fast and robust reconstruction algorithm for small-angle scattering tensor tomography, named iterative reconstruction tensor tomography, is presented. It employs a second-rank tensor model and an iterative error backpropagation to simplify and accelerate tensor tomography reconstruction.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Zirui Gao et al.doi:10.1107/S2053273318017394International Union of CrystallographyA fast and robust reconstruction algorithm for small-angle scattering tensor tomography, named iterative reconstruction tensor tomography, is presented. It employs a second-rank tensor model and an iterative error backpropagation to simplify and accelerate tensor tomography reconstruction.enSMALL-ANGLE X-RAY SCATTERING; TENSOR TOMOGRAPHY; ITERATIVE RECONSTRUCTION ALGORITHMA fast and robust reconstruction algorithm for small-angle scattering tensor tomography, named iterative reconstruction tensor tomography, is presented. It employs a second-rank tensor model and an iterative error backpropagation to simplify and accelerate tensor tomography reconstruction.text/htmlHigh-speed tensor tomography: iterative reconstruction tensor tomography (IRTT) algorithmtextResolving 500 nm axial separation by multi-slice X-ray ptychography
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Combining multi-slice ptychography with multi-modality scanning probe microscopy reconstructs two planes of nanostructures separated by 500 nm with sub-20 nm lateral resolution, assisted by simultaneously measured fluorescence maps for decoupling low-spatial-frequency features.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Xiaojing Huang et al.doi:10.1107/S2053273318017229International Union of CrystallographyCombining multi-slice ptychography with multi-modality scanning probe microscopy reconstructs two planes of nanostructures separated by 500 nm with sub-20 nm lateral resolution, assisted by simultaneously measured fluorescence maps for decoupling low-spatial-frequency features.enX-RAY PTYCHOGRAPHY; MULTI-SLICE APPROACH; NANOSTRUCTURESCombining multi-slice ptychography with multi-modality scanning probe microscopy reconstructs two planes of nanostructures separated by 500 nm with sub-20 nm lateral resolution, assisted by simultaneously measured fluorescence maps for decoupling low-spatial-frequency features.text/htmlResolving 500 nm axial separation by multi-slice X-ray ptychographytextPhason-flips refinement of and multiple-scattering correction for the d-AlCuRh quasicrystal
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The structure factor with lattice phason flips for a decagonal quasicrystal is derived. Bias in the calculated diffraction data is most likely to be a consequence of multiple scattering.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Ireneusz Buganski et al.doi:10.1107/S2053273318017254International Union of CrystallographyThe structure factor with lattice phason flips for a decagonal quasicrystal is derived. Bias in the calculated diffraction data is most likely to be a consequence of multiple scattering.enPHASON FLIPS; MULTIPLE SCATTERING; QUASICRYSTALS; STRUCTURE REFINEMENTThe structure factor with lattice phason flips for a decagonal quasicrystal is derived. Bias in the calculated diffraction data is most likely to be a consequence of multiple scattering.text/htmlPhason-flips refinement of and multiple-scattering correction for the d-AlCuRh quasicrystaltextThermoelectric transport properties in magnetically ordered crystals. Corrigendum and addenda
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A correction and additions concerning the limiting point groups are made to the article by Grimmer [Acta Cryst. (2017), A73, 333–345].Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Hans Grimmerdoi:10.1107/S2053273318016947International Union of CrystallographyA correction and additions concerning the limiting point groups are made to the article by Grimmer [Acta Cryst. (2017), A73, 333–345].enTHERMOELECTRICITY; TRANSPORT PROPERTIES; MAGNETIC ORDER; GALVANOMAGNETIC EFFECTS; THERMOMAGNETIC EFFECTSA correction and additions concerning the limiting point groups are made to the article by Grimmer [Acta Cryst. (2017), A73, 333–345].text/htmlThermoelectric transport properties in magnetically ordered crystals. Corrigendum and addendatextTed Janssen and aperiodic crystals
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Ted Janssen's contributions to the field of aperiodic crystals are reviewed.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Marc de Boissieudoi:10.1107/S2053273318016765International Union of CrystallographyTed Janssen's contributions to the field of aperiodic crystals are reviewed.enAPERIODIC CRYSTALS; SUPERSPACE CRYSTALLOGRAPHY; LATTICE DYNAMICS; PHASONS; TED JANSSENTed Janssen's contributions to the field of aperiodic crystals are reviewed.text/htmlTed Janssen and aperiodic crystalstextMonoclinic sphere packings. III. Trivariant lattice complexes of P2/c and P21/c
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All homogeneous sphere packings were derived that refer to the trivariant lattice complexes of monoclinic space groups of types P2/c and P21/c.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Heidrun Sowadoi:10.1107/S2053273318015814International Union of CrystallographyAll homogeneous sphere packings were derived that refer to the trivariant lattice complexes of monoclinic space groups of types P2/c and P21/c.enSPHERE PACKINGS; MONOCLINIC CRYSTAL SYSTEM; TRIVARIANT LATTICE COMPLEXESAll homogeneous sphere packings were derived that refer to the trivariant lattice complexes of monoclinic space groups of types P2/c and P21/c.text/htmlMonoclinic sphere packings. III. Trivariant lattice complexes of P2/c and P21/ctext