• Issue

    Journal of Applied Crystallography: Volume 56, Issue 6

    1616-1884
    December 2023

editorial

Open Access

Introduction to the special issue related to the 18th International Small Angle Scattering Conference (SAS2022)

  • Pages: 1616-1617
  • First Published: 01 December 2023
Introduction to the special issue related to the 18th International Small Angle Scattering Conference (SAS2022)

A new virtual special issue highlights some of the most exciting work presented at the 18th International Small Angle Scattering Conference (SAS2022), which took place in Campinas, Brazil. The articles included here were originally published in recent regular issues of Journal of Applied Crystallography and Acta Crystallographica Section D. The SAS2022 special issue is available at http://journals.iucr.org/special_issues/2023/sas2022/.

research papers

Open Access

The human factor: results of a small-angle scattering data analysis round robin

  • Pages: 1618-1629
  • First Published: 31 October 2023
The human factor: results of a small-angle scattering data analysis round robin

A data-analysis round robin was performed using four real-world datasets to quantify the role of the human factor in analysis; the 46 responses show that the analyses by different researchers and laboratories may not be directly comparable, with large reporting inconsistencies in distribution widths and volume fractions. Several underlying causes for these inconsistencies are highlighted that can be addressed by the community.

Open Access

Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO3 polymorphs. I. Aragonite

  • Pages: 1630-1638
  • First Published: 20 October 2023
Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO3 polymorphs. I. Aragonite

The twinning and homo-epitaxy that operate in aragonite have been investigated by experimental and theoretical studies.

Open Access

Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure

  • Pages: 1639-1649
  • First Published: 20 October 2023
Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure

A purely experimental method to determine absolute scales from small-angle X-ray scattering (SAXS) data of lipid bilayers with the aid of grazing-incidence X-ray off-specular scattering (GIXOS) data from lipid monolayers at the air–water interface is presented.

Synthesis and characterization of a glutathione-responsive drug delivery system based on aptamer-coated mesoporous silica

  • Pages: 1650-1657
  • First Published: 31 October 2023
Synthesis and characterization of a glutathione-responsive drug delivery system based on aptamer-coated mesoporous silica

A straightforward yet smart glutathione-responsive drug delivery system based on aptamer-coated mesoporous silica has been developed and characterized through various analytical techniques.

Elastic behaviour of orientation-correlated grains in multiphase aggregates

  • Pages: 1658-1673
  • First Published: 31 October 2023
Elastic behaviour of orientation-correlated grains in multiphase aggregates

The elastic behaviour of orientation-correlated subsets of grains in textured polycrystals is analysed with respect to different modelling approaches. Novel concepts discussed here are the upper bound and lower bound formulation of the self-consistent model, the calculation of diffraction elastic constants (DECs) using discrete grain orientations based on electron backscatter diffraction (EBSD) data, the fitting of single-crystal elastic constants from measured DECs, and the calculation of overall elastic constants for multiphase aggregates in the presence of texture and non-spherical grain shapes. EBSD data allow calculations that include individual grain shapes, orientations and grains that are immediate neighbours to diffracting grains.

HETU: a new high-resolution stress and texture neutron diffractometer at China Mianyang Research Reactor

  • Pages: 1674-1682
  • First Published: 31 October 2023
HETU: a new high-resolution stress and texture neutron diffractometer at China Mianyang Research Reactor

A new high-resolution stress and texture neutron diffractometer that utilizes long-wavelength neutrons to evaluate residual stress and analysis texture is presented.

Promoting X-ray scattering data analysis with two-dimensional correlation spectroscopy

  • Pages: 1683-1691
  • First Published: 31 October 2023
Promoting X-ray scattering data analysis with two-dimensional correlation spectroscopy

Details of the microstructures in soft-matter systems and their evolution following a change in environment can be revealed by combining in situ X-ray scattering data with two-dimensional correlation spectroscopy.

Open Access

(U)SAXS characterization of porous microstructure of chert: insights into organic matter preservation

  • Pages: 1692-1706
  • First Published: 15 November 2023
(U)SAXS characterization of porous microstructure of chert: insights into organic matter preservation

Silica-rich sedimentary rocks (chert) exhibit an evolving microstructure able to preserve organic matter mostly in mesopores during geological timescales. Under compaction, silica porous matrices experience porosity reduction, dehydration of silica and redistribution of organics inside the pore network.

Calculating the reference intensity ratio of crystalline phases with unknown atomic arrangements using the lattice parameters and chemical information

  • Pages: 1707-1713
  • First Published: 07 November 2023
Calculating the reference intensity ratio of crystalline phases with unknown atomic arrangements using the lattice parameters and chemical information

A method is presented for calculating the reference intensity ratio of crystalline phases with unknown atomic arrangements using just the composition and lattice parameters.

Open Access

Form factor of helical structures and twisted fibres

  • Pages: 1714-1720
  • First Published: 07 November 2023
Form factor of helical structures and twisted fibres

A general formalism is presented for the single-chain scattering function of helices and twisted fibres with easy adaptation of number of strands and cross-sectional symmetry.

Determination of crystallographic texture in polycrystalline materials from wavelength-resolved neutron transmission experiments: application to high-symmetry crystals

  • Pages: 1721-1731
  • First Published: 07 November 2023
Determination of crystallographic texture in polycrystalline materials from wavelength-resolved neutron transmission experiments: application to high-symmetry crystals

A method for obtaining the crystallographic texture of polycrystalline samples through analysis of Bragg edges is presented and applied to the case of a cubic material.

A high-temperature sample changer for parallelized in situ X-ray studies to efficiently explore reaction space

  • Pages: 1732-1738
  • First Published: 15 November 2023
A high-temperature sample changer for parallelized in situ X-ray studies to efficiently explore reaction space

A multiplexing heater that can probe up to 18 reactions in solutions, molten fluxes and solids – in parallel – is presented.

Size-refocusing fitting of small-angle X-ray scattering from polydisperse nanoparticles for shape determination

  • Pages: 1739-1750
  • First Published: 15 November 2023
Size-refocusing fitting of small-angle X-ray scattering from polydisperse nanoparticles for shape determination

A penalized iterative regression method using a gradient descent algorithm with regularization is presented to eliminate size-distribution-induced smearing effects in small-angle X-ray scattering (SAXS) profiles, enabling retrieval of the characteristic Bessel-type SAXS oscillations (including both peaks and valleys) of representative nanoparticles of varying shape.

Verification of a method for determining the degree of crystallinity using experimental and computer-generated powder diffraction patterns

  • Pages: 1751-1763
  • First Published: 27 November 2023
Verification of a method for determining the degree of crystallinity using experimental and computer-generated powder diffraction patterns

A simple and robust procedure for determining the degree of crystallinity (DOC) has been developed. Misestimation of the background level can automatically be corrected to improve the accuracy. The procedure has been tested using experimental and computer-generated intensity data, and here the routine determination of the DOC within an error of 1–2% for samples with DOC < 50% is demonstrated.

Open Access

Texture measurements on quartz single crystals to validate coordinate systems for neutron time-of-flight texture analysis

  • Pages: 1764-1775
  • First Published: 27 November 2023
Texture measurements on quartz single crystals to validate coordinate systems for neutron time-of-flight texture analysis

A method for verifying that coordinate systems are conserved while performing texture analysis using MAUD is demonstrated for neutron diffraction data of a quartz single crystal.

Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-3

  • Pages: 1776-1783
  • First Published: 27 November 2023
Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-3

The combination of the existing position-sensitive photomultiplier and 3He main detectors with the newly installed front detectors in SANS-J at JRR-3, Tokai, Japan, allows small-angle neutron scattering signals to be covered in the range 0.002–6 nm−1 for the magnitude of the scattering vector Q without gaps using three standard device layouts. Installation of the front detector and a graphical user interface have greatly improved the usability of SANS-J.

Open Access

Time-resolved high-energy X-ray diffraction studies of ultrathin Ni ferrite films on MgO(001)

  • Pages: 1784-1791
  • First Published: 29 November 2023
Time-resolved high-energy X-ray diffraction studies of ultrathin Ni ferrite films on MgO(001)

Time-resolved high-energy X-ray diffraction was used during growth of ultrathin NixFe3−xO4 films of varying Ni content (0 ≤ x ≤ 1.5) on MgO(001). For low Ni contents (x ≤ 1), the films grow initially in a rock salt phase followed by an inverse spinel structure, while overstoichiometric films (Ni contents x > 1) grow completely in a rock salt structure.

The FALCON double-detector Laue diffractometer add-on for grain mapping at POLDI

  • Pages: 1792-1801
  • First Published: 29 November 2023
The FALCON double-detector Laue diffractometer add-on for grain mapping at POLDI

This article introduces the commissioning of the FALCON double-detector system used for Laue 3D neutron diffraction tomography experiments at the POLDI instrument of SINQ, Paul Scherrer Institute.

Development of a D2O/H2O vapor generator for contrast-variation neutron scattering

  • Pages: 1802-1812
  • First Published: 29 November 2023
Development of a D2O/H2O vapor generator for contrast-variation neutron scattering

This work presents a novel water vapor generator designed for neutron scattering experiments that allows continuous control of the isotopic H/D ratio, which is particularly useful for contrast-variation measurements.

Multilevel atomic structural model for interstratified opal materials

  • Pages: 1813-1823
  • First Published: 01 December 2023
Multilevel atomic structural model for interstratified opal materials

The structure of opal represents a missing link in the length scale between amorphous and crystalline states. This work revisits a long-standing debate about the intermediate-range order in natural opal (opal-CT) and presents a complete multilevel structural description for local distortions and interstratification features observed in powder diffraction and pair distribution function datasets.

teaching and education

Open Access

The International Tables Symmetry Database

  • Pages: 1824-1840
  • First Published: 29 November 2023
The International Tables Symmetry Database

The International Tables Symmetry Database (https://symmdb.iucr.org/), part of International Tables for Crystallography, is a collection of individual databases of crystallographic space-group and point-group information. Programs are provided to access and interactively visualize the data, and also allow new data to be calculated `on the fly', facilitating the in-depth study of group–subgroup relations, domain structures and twinning, families of related crystal structures and phase transitions, and the prediction of new crystal structures.

computer programs

Open Access

New features of the RootProf program for model-free analysis of unidimensional profiles

  • Pages: 1841-1854
  • First Published: 20 October 2023
New features of the RootProf program for model-free analysis of unidimensional profiles

New features of the RootProf program for model-free analysis of unidimensional profiles are presented and discussed.

Open Access

Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures

  • Pages: 1855-1864
  • First Published: 20 October 2023
Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures

A computer program that implements a new approach to quantifying distortions in coordination polyhedra, molecules and cages by optimizing dynamic model shapes is presented.

AutoEMage: automatic data transfer, preprocessing, real-time display and monitoring in cryo-EM

  • Pages: 1865-1873
  • First Published: 20 October 2023
AutoEMage: automatic data transfer, preprocessing, real-time display and monitoring in cryo-EM

AutoEMage is a new open-source software package that automates data transfer, preprocessing, real-time display and data monitoring during cryo-electron microscopy (cryo-EM) data collection. It is equipped with an easy-to-use graphical user interface that provides seamless data screening and real-time feedback on data quality and microscope status.

UnwarpCalculator: a utility to estimate intensity distribution in reciprocal space for an arbitrary 3D set of atoms

  • Pages: 1874-1878
  • First Published: 07 November 2023
UnwarpCalculator: a utility to estimate intensity distribution in reciprocal space for an arbitrary 3D set of atoms

A command-line utility to calculate the intensity distribution in reciprocal space using input files with CIF syntax is described

laboratory notes

Considerations for quantitative in situ X-ray powder diffraction studies of solid-state reactions

  • Pages: 1879-1881
  • First Published: 29 November 2023
Considerations for quantitative in situ X-ray powder diffraction studies of solid-state reactions

Powder packing fraction strongly impacts the kinetics and progress of solid-state reactions.

crystallographers

John W. White (1937–2023)

  • Pages: 1882-1884
  • First Published: 27 November 2023
John W. White (1937–2023)

Obituary for Professor John White.