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) 2018 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) 2018 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 imageStructure evolution of hcp/ccp metal oxide interfaces in solid-state reactions
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The atomic structure of Al2O3/MgAl2O4 interfaces at different growth stages are revealed by scanning transmission electron microscopy. Partial dislocations in the hcp/ccp oxygen sublattices become increasingly dominant as the growth proceeds, suggesting a dislocation glide mechanism in the late growth stage.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Li et al.doi:10.1107/S205327331800757XInternational Union of CrystallographyThe atomic structure of Al2O3/MgAl2O4 interfaces at different growth stages are revealed by scanning transmission electron microscopy. Partial dislocations in the hcp/ccp oxygen sublattices become increasingly dominant as the growth proceeds, suggesting a dislocation glide mechanism in the late growth stage.enINTERFACE MIGRATION; PARTIAL DISLOCATIONS; ABERRATION CORRECTED STEM; HCP/CCP (HCP/FCC) LATTICES; DISLOCATION GLIDE; INTERFACE MIGRATION; PARTIAL DISLOCATIONS; ABERRATION CORRECTED STEM; HCP/CCP (HCP/FCC) LATTICES; DISLOCATION GLIDEThe atomic structure of Al2O3/MgAl2O4 interfaces at different growth stages are revealed by scanning transmission electron microscopy. Partial dislocations in the hcp/ccp oxygen sublattices become increasingly dominant as the growth proceeds, suggesting a dislocation glide mechanism in the late growth stage.text/htmlStructure evolution of hcp/ccp metal oxide interfaces in solid-state reactions textA group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskites
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A symmetry-motivated approach for designing perovskites with ferroic and magnetoelectric couplings is proposed. The results highlight which kinds of magnetic orderings and structural distortions need to coexist within the same structure to produce the desired couplings.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Senn and Bristowedoi:10.1107/S2053273318007441International Union of CrystallographyA symmetry-motivated approach for designing perovskites with ferroic and magnetoelectric couplings is proposed. The results highlight which kinds of magnetic orderings and structural distortions need to coexist within the same structure to produce the desired couplings.enPLEASE PROVIDE KEYWORDSA symmetry-motivated approach for designing perovskites with ferroic and magnetoelectric couplings is proposed. The results highlight which kinds of magnetic orderings and structural distortions need to coexist within the same structure to produce the desired couplings.text/htmlA group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskitestextReply to comments on a new theory of X-ray diffraction
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The experimental evidence and explanation of the new theory in the context of a modified Ewald sphere construction.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Fewsterdoi:10.1107/S2053273318007489International Union of CrystallographyThe experimental evidence and explanation of the new theory in the context of a modified Ewald sphere construction.enX-RAY; THEORY; EXPERIMENTSThe experimental evidence and explanation of the new theory in the context of a modified Ewald sphere construction.text/htmlReply to comments on a new theory of X-ray diffraction textPrimitive Substitution Tilings with Rotational Symmetries
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This work introduces the idea of symmetry order, which describes the rotational symmetry types of tilings in the hull of a given substitution. It also presents two substitutions giving rise to 6- and 7-fold rotation invariant tilings.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733April Lynne D. Say-awen et al.doi:10.1107/S2053273318006745International Union of CrystallographyThis work introduces the idea of symmetry order, which describes the rotational symmetry types of tilings in the hull of a given substitution. It also presents two substitutions giving rise to 6- and 7-fold rotation invariant tilings.enSYMMETRY ORDER; APERIODIC TILINGS; SUBSTITUTION TILINGS; ROTATION INVARIANT TILINGS; DENSE TILE ORIENTATIONS; SYMMETRY ORDER; APERIODIC TILINGS; SUBSTITUTION TILINGS; TILINGS WITH ROTATIONAL SYMMETRYThis work introduces the idea of symmetry order, which describes the rotational symmetry types of tilings in the hull of a given substitution. It also presents two substitutions giving rise to 6- and 7-fold rotation invariant tilings.text/htmlPrimitive Substitution Tilings with Rotational SymmetriestextX-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework
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Molecular orbitals of an organic compound were successfully obtained by X-ray molecular orbital analysis. The quantum mechanical and crystallographic framework of the method is described.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Kiyoaki Tanakadoi:10.1107/S2053273318005478International Union of CrystallographyMolecular orbitals of an organic compound were successfully obtained by X-ray molecular orbital analysis. The quantum mechanical and crystallographic framework of the method is described.enX-RAY MOLECULAR ORBITAL ANALYSIS (XMO); MOLECULAR ORBITALS; LEAST-SQUARES METHODMolecular orbitals of an organic compound were successfully obtained by X-ray molecular orbital analysis. The quantum mechanical and crystallographic framework of the method is described.text/htmlX-ray molecular orbital analysis. I. Quantum mechanical and crystallographic frameworktextA numerical method for deriving shape functions of nanoparticles for pair distribution function refinements
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A numerical method for generating shape functions of non-spherical nanoparticles for use in small-box refinements of pair distribution function data is presented and implemented on several sets of simulated and experimental data. With this approach, physically relevant size parameters for simple and complex nanoparticle shapes can be refined from the data.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Tedi-Marie Usher et al.doi:10.1107/S2053273318004977International Union of CrystallographyA numerical method for generating shape functions of non-spherical nanoparticles for use in small-box refinements of pair distribution function data is presented and implemented on several sets of simulated and experimental data. With this approach, physically relevant size parameters for simple and complex nanoparticle shapes can be refined from the data.enNANOPARTICLES; SHAPE FUNCTION; PAIR DISTRIBUTION FUNCTION; TOTAL SCATTERINGA numerical method for generating shape functions of non-spherical nanoparticles for use in small-box refinements of pair distribution function data is presented and implemented on several sets of simulated and experimental data. With this approach, physically relevant size parameters for simple and complex nanoparticle shapes can be refined from the data.text/htmlA numerical method for deriving shape functions of nanoparticles for pair distribution function refinementstextSpatio-temporal symmetry – crystallographic point groups with time translations and time inversion
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Spatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Vincent S. Liu et al.doi:10.1107/S2053273318004667International Union of CrystallographySpatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.enSPATIO-TEMPORAL SYMMETRY; TIME TRANSLATIONS; TIME INVERSION; POINT GROUPSSpatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.text/htmlSpatio-temporal symmetry – crystallographic point groups with time translations and time inversiontextComments on `A new theory for X-ray diffraction'
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Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Fraser and Warkdoi:10.1107/S2053273318003959International Union of CrystallographyenDIFFRACTION; FUNDAMENTAL; SIZE; SCHERRERtext/htmlComments on `A new theory for X-ray diffraction'text