issue contents

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767

June 2025 issue

Early view articles

Journal cover

feature articles


link to html
We critically examine mathematical tools to invert the orientation distribution of flowing elongated objects from anisotropic small-angle scattering data. This evaluation aims to advance understanding of the interplay between flow dynamics and object orientation, benefiting fluid dynamics and materials science.

research papers


link to html
The synthesis and quantum crystallographic analysis of the chemical bonding within WYLID, 2-(di­methyl-λ4-sulfane­ylidene)-[1,2′-bi­indenyl­idene]-1′,3,3′(2H)-trione, a condensation product of YLID which is the most widely used calibrant for laboratory diffractometers, is presented. An ylid-type description of the S—C bond and a carbonyl-type description of the C—O bonds in WYLID is found in all aspects of the analysis.

link to html
The local structure of ZrO2 nanocrystals is investigated using X-ray pair distribution function analysis, revealing orthorhombic distortions independent of crystallite size. These findings suggest a potential intermediate phase in ferroelectric switching.


link to html
A deep learning method is used to achieve space-group prediction consistent with extinction laws. The trained model presents a much stronger generalization capability than previously reported models.

link to html
This study describes a deep learning approach to predict the space group and unit-cell volume of inorganic crystals from their powder X-ray diffraction profiles.

link to html
A web-based labeling pipeline is introduced that accelerates the annotation of large scientific data sets with artificial-intelligence-guided tagging techniques.

link to html
This study introduces an innovative approach to the automation of fiber pattern indexing, leveraging the power of genetic algorithms.

link to html
Novel linearization routines within the parameter space concept (PSC) provide an alternative approach to determine one-dimensionally projected crystal structures from a few diffraction intensities of standard Bragg reflections, represented by piecewise analytic hyper-surfaces, without the use of Fourier inversion. By the intersection of linearized isosurface segments of multiple reflections, PSC accurately pinpoints the atomic coordinates and explores both homometric and quasi-homometric solutions in a single analysis.

link to html
An analyzer-based X-ray phase contrast imaging experiment employing the forward-diffracted o-beam in a thick Bragg-case asymmetrically cut analyzer crystal has been implemented and tested in a geometry very similar to that used in conventional radiography.

link to html
A novel forward-model-based reconstruction method has been developed for diffraction contrast tomography and has shown great promise in increasing the tolerance of this technique for increased sample deformation. This method is suitable for multi-phase reconstruction under both box-beam and line-beam acquisition geometries and can reconstruct intragranular misorientations well.

link to html
Experimental and simulated dark-field X-ray microscopy images of isolated dislocations in bulk single-crystal aluminium were combined to identify the Burgers vector, slip plane and line direction of the dislocations. Burgers vector identification missed only the sign, and the line direction was determined with an error of less than 10°, sufficient for most applications.

link to html
The behavior of römerite, Fe2+Fe3+2(SO4)4(H2O)14, was examined by utilizing in situ single-crystal and powder X-ray diffraction while simultaneously acquiring data upon heating. Römerite is stable under low-vacuum conditions and exhibits a significant negative thermal expansion in the α33 direction throughout the entire temperature range from −173 to 77°C and on up to decomposition.

link to html
The split-type structure of double-layer heaters can significantly reduce production costs and mitigate dependence on imports, garnering widespread attention in the crystal production industry. This article explores the relationship between gap design and melt flow, in order to provide the currently lacking theoretical basis for the design of double-layer heaters.

link to html
The electron density distribution along the lamellar normal in a block co­poly­mer, as determined by small-angle X-ray scattering, reveals segmental densification at the domain interface. This interfacial densification is attributed to the negative mixing volume in the segmental mixture of the constituent blocks, a distinct characteristic of block copolymers exhibiting lower critical ordering transition or hourglass phase behavior.

link to html
This study investigated how comonomer species and content affect strain-induced density fluctuations in linear low-density polyethyl­ene. It was found that increased spatial homogeneity before stretching, influenced by the type and amount of comonomer, suppressed the strength of density fluctuation induction during strain.

link to html
By using in situ X-ray scattering, the introduction of 3-hy­droxy­hexano­ate (3HH) to the eco-friendly polymer poly[(R)-3-hy­droxy­butyrate] [P(3HB)] was found to reduce both the density fluctuations on the submicrometre scale and the stability of the crystals, resulting in a reduction of the brittleness.

link to html
In this study, electrically responsive hydro­gels were developed with enhanced on-demand drug release by combining poly(3,4-ethyl­ene­dioxy­thio­phene):poly(benzene­sulfonate) with Pluronic F127 micelles functionalized with negatively charged benzene­sulfonate groups, forming conductive nanonetworks. Evaluations using piroxicam and advanced structural analyses (including rheological small-angle X-ray scattering, rheo-SAXS) revealed that blade-coating fabrication improves conductivity and voltage-triggered drug release efficiency, showcasing the potential for on-demand transdermal drug delivery patches.

link to html
The effect of hydrostatic pressure on the structure and dynamics of concentrated silica-PNIPAm (poly-N-isopropylacrylamide) nanogels reveals characteristics similar to those found in temperature-induced phase transitions. However, significant aging is seen in glass and gel samples, which is absent in the liquid state.

link to html
Laboratory small-angle X-ray scattering (SAXS) equipment was employed at the SAXS station at NanoTerasu (Sendai, Japan) for SAXS and wide-angle X-ray diffraction (WAXD) measurements.

link to html
Here, we determine the optimal weights and priors to use when simultaneously fitting small-angle X-ray and neutron scattering data.

link to html
A scattering equation was established in this study to describe small-angle X-ray scattering (SAXS) in a quiescently crystallized semicrystalline polymer. It was found that the unique scattering pattern in SAXS of a semicrystalline polymer could be caused by the limited lateral size of the lamellar stack.

link to html
A Monte Carlo based method is used to efficiently analyze small-angle scattering curves of large biomolecular structures. Structural features are obtained from scattering data of large tube- and sheet-like protein assemblies.

short communications


link to html
Structure factors of disks that are randomly packed in 2D, equivalent to parallel cylinders, are given as a function of the area fraction. This structure factor can be used to interpret scattering features from densely packed fibrous systems.

computer programs


link to html
ATSAS is a comprehensive software suite for the processing, visualization, analysis and modeling of small-angle scattering data. This article describes developments in the ATSAS-4 release series.

link to html
The program 3DSOC provides a new way of extracting single-crystal substructure information from monochromatic neutron diffractometer data.

link to html
IGUAPE is software for visualization and single-peak qualitative analysis of synchrotron radiation X-ray diffraction of polycrystalline samples, especially for in situ and operando experiments.

laboratory notes


link to html
A simple protocol for transferring highly moisture-sensitive compounds into a transmission electron microscope for 3D electron diffraction measurements is described, with xenon fluorides as a test case. By maintaining an inert moisture-free environment throughout the transfer step, the integrity of the samples is preserved, thereby rendering the technique applicable to the study of other reactive or strongly oxidizing compounds.
Follow J. Appl. Cryst.
Sign up for e-alerts
Follow J. Appl. Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds