Forthcoming article in Acta Crystallographica Section A Foundations and Advances
https://journals.iucr.org/a/journalhomepage.html
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) 2023 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) 2023 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
https://journals.iucr.org/a/journalhomepage.html
Still imageRevisited relativistic Dirac–Hartree–Fock X-ray scattering factors. I. Neutral atoms with Z = 2–118
http://journals.iucr.org/a/services/forthcoming.html#ae5122
Using relativistic wavefunctions from a B-spline Dirac–Hartree–Fock program DBSR_HF, we have re-determined the X-ray scattering factors and corresponding interpolating approximations in the 0–2 and 2–6 Å−1 sin θ/λ ranges for all neutral atoms between He (Z = 2) and Og (Z = 118) have been determined. The results seem to represent an excellent compromise among all the previous studies and should (hopefully) be free of typos and inconsistencies.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Shiroye Olukayode et al.doi:10.1107/S2053273322010944International Union of CrystallographyUsing relativistic wavefunctions from a B-spline Dirac–Hartree–Fock program DBSR_HF, we have re-determined the X-ray scattering factors and corresponding interpolating approximations in the 0–2 and 2–6 Å−1 sin θ/λ ranges for all neutral atoms between He (Z = 2) and Og (Z = 118) have been determined. The results seem to represent an excellent compromise among all the previous studies and should (hopefully) be free of typos and inconsistencies.enRELATIVISTIC X-RAY SCATTERING FACTORS FOR NEUTRAL ATOMS; RELATIVISTIC DIRAC-HARTREE-FOCK; INTERPOLATION OF X-RAY SCATTERING FACTORSUsing relativistic wavefunctions from a B-spline Dirac–Hartree–Fock program DBSR_HF, we have re-determined the X-ray scattering factors and corresponding interpolating approximations in the 0–2 and 2–6 Å−1 sin θ/λ ranges for all neutral atoms between He (Z = 2) and Og (Z = 118) have been determined. The results seem to represent an excellent compromise among all the previous studies and should (hopefully) be free of typos and inconsistencies.text/htmlRevisited relativistic Dirac–Hartree–Fock X-ray scattering factors. I. Neutral atoms with Z = 2–118textA phase retrieval algorithm for triply periodic minimal surface like structures
http://journals.iucr.org/a/services/forthcoming.html#ik5006
A method to solve the crystallographic phase problem of materials with triply periodic minimal surface like structures, such as lyotropic liquid crystal bicontinuous cubic phases, is reported.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Toshihiko Okadoi:10.1107/S2053273322010786International Union of CrystallographyA method to solve the crystallographic phase problem of materials with triply periodic minimal surface like structures, such as lyotropic liquid crystal bicontinuous cubic phases, is reported.enCRYSTALLOGRAPHIC PHASE RETRIEVAL; LYOTROPIC LIQUID CRYSTAL; MESOPOROUS SILICA; TRIPLY PERIODIC MINIMAL SURFACEA method to solve the crystallographic phase problem of materials with triply periodic minimal surface like structures, such as lyotropic liquid crystal bicontinuous cubic phases, is reported.text/htmlA phase retrieval algorithm for triply periodic minimal surface like structurestextLorentz factor for time-of-flight neutron Bragg and total scattering
http://journals.iucr.org/a/services/forthcoming.html#ib5112
The Lorentz factor for the integrated intensity of time-of-flight neutron scattering is discussed in detail, including that for Bragg diffraction and total scattering. It is shown that normalization using a vanadium measurement does not, in practice, influence the existence of the Lorentz factor.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Yuanpeng Zhang et al.doi:10.1107/S2053273322010427International Union of CrystallographyThe Lorentz factor for the integrated intensity of time-of-flight neutron scattering is discussed in detail, including that for Bragg diffraction and total scattering. It is shown that normalization using a vanadium measurement does not, in practice, influence the existence of the Lorentz factor.enLORENTZ FACTOR; VANADIUM NORMALIZATION; BRAGG DIFFRACTION; TOTAL SCATTERINGThe Lorentz factor for the integrated intensity of time-of-flight neutron scattering is discussed in detail, including that for Bragg diffraction and total scattering. It is shown that normalization using a vanadium measurement does not, in practice, influence the existence of the Lorentz factor.text/htmlLorentz factor for time-of-flight neutron Bragg and total scatteringtextIntroduction of a weighting scheme for the X-ray restrained wavefunction approach: advantages and drawbacks
http://journals.iucr.org/a/services/forthcoming.html#ae5120
A weighting scheme for the X-ray restrained/constrained wavefunction approach is proposed. Test calculations were carried out with both theoretical and experimental X-ray diffraction data to assess advantages and drawbacks of the proposed approach in the different cases.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Macetti and Genonidoi:10.1107/S2053273322010221International Union of CrystallographyA weighting scheme for the X-ray restrained/constrained wavefunction approach is proposed. Test calculations were carried out with both theoretical and experimental X-ray diffraction data to assess advantages and drawbacks of the proposed approach in the different cases.enX-RAY RESTRAINED/CONSTRAINED WAVEFUNCTION; WEIGHTING SCHEME; REFLECTION DISTRIBUTION; QUANTUM CRYSTALLOGRAPHYA weighting scheme for the X-ray restrained/constrained wavefunction approach is proposed. Test calculations were carried out with both theoretical and experimental X-ray diffraction data to assess advantages and drawbacks of the proposed approach in the different cases.text/htmlIntroduction of a weighting scheme for the X-ray restrained wavefunction approach: advantages and drawbackstextElectron density and thermal motion of diamond at elevated temperatures
http://journals.iucr.org/a/services/forthcoming.html#pl5020
The electron densities and atomic displacement parameters of diamond are determined from 100 K to 1000 K using synchrotron powder X-ray diffraction.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Jonas Beyer et al.doi:10.1107/S2053273322010154International Union of CrystallographyThe electron densities and atomic displacement parameters of diamond are determined from 100 K to 1000 K using synchrotron powder X-ray diffraction.enX-RAY ELECTRON DENSITY; SYNCHROTRON POWDER X-RAY DIFFRACTION; DIAMOND; CONVOLUTION APPROXIMATIONThe electron densities and atomic displacement parameters of diamond are determined from 100 K to 1000 K using synchrotron powder X-ray diffraction.text/htmlElectron density and thermal motion of diamond at elevated temperaturestextGeographic style maps for two-dimensional lattices
http://journals.iucr.org/a/services/forthcoming.html#uv5012
Continuous invariant-based maps visualize for the first time all two-dimensional lattices extracted from hundreds of thousands of known crystal structures in the Cambridge Structural Database.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Matthew Bright et al.doi:10.1107/S2053273322010075International Union of CrystallographyContinuous invariant-based maps visualize for the first time all two-dimensional lattices extracted from hundreds of thousands of known crystal structures in the Cambridge Structural Database.enTWO-DIMENSIONAL LATTICES; REDUCED BASIS; OBTUSE SUPERBASE; ISOMETRY; COMPLETE INVARIANTS; METRIC TENSOR; CONTINUITYContinuous invariant-based maps visualize for the first time all two-dimensional lattices extracted from hundreds of thousands of known crystal structures in the Cambridge Structural Database.text/htmlGeographic style maps for two-dimensional latticestextDetermination of the superlattice structure factor by X-ray diffraction using a temperature gradient
http://journals.iucr.org/a/services/forthcoming.html#iv5026
A method is described for determining the structure factor of a superlattice by measuring the value of the temperature gradient that provides diffraction focusing of radiation from a point source of X-rays.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Levonyan and Manukyandoi:10.1107/S2053273322009925International Union of CrystallographyA method is described for determining the structure factor of a superlattice by measuring the value of the temperature gradient that provides diffraction focusing of radiation from a point source of X-rays.enSUPERLATTICE; SPHERICAL X-RAY WAVE; FOCUSING; TEMPERATURE GRADIENTA method is described for determining the structure factor of a superlattice by measuring the value of the temperature gradient that provides diffraction focusing of radiation from a point source of X-rays.text/htmlDetermination of the superlattice structure factor by X-ray diffraction using a temperature gradienttextMagnetic, electric and toroidal polarization modes describing the physical properties of crystals. NdFeO3 case
http://journals.iucr.org/a/services/forthcoming.html#ib5113
A classification of the modes for magnetic, electric and toroidal polarization in crystals is proposed. The classification relies on magnetic point groups. A new notation of magnetic point groups based on the decomposition on proper rotation and generalized inversions is used.Copyright (c) 2022 International Union of Crystallographyurn:issn:2053-2733Piotr Fabrykiewicz et al.doi:10.1107/S2053273322009858International Union of CrystallographyA classification of the modes for magnetic, electric and toroidal polarization in crystals is proposed. The classification relies on magnetic point groups. A new notation of magnetic point groups based on the decomposition on proper rotation and generalized inversions is used.enSYMMETRY; MAGNETIC ORDERING; FERROELECTRIC ORDERING; TOROIDAL ORDERING; NDFEO3; MAGNETIC SPACE GROUPS; SITE SYMMETRY; POINT GROUPS; FERROMAGNETIC ORDERING; ANTIFERROMAGNETIC ORDERING; SPIN REORIENTATION; FERROTOROIDAL ORDERING; ANTIFERROTOROIDAL ORDERING; ANAPOLES; MULTIFERROICS; ORTHOFERRITESA classification of the modes for magnetic, electric and toroidal polarization in crystals is proposed. The classification relies on magnetic point groups. A new notation of magnetic point groups based on the decomposition on proper rotation and generalized inversions is used.text/htmlMagnetic, electric and toroidal polarization modes describing the physical properties of crystals. NdFeO3 casetext