forthcoming articles

The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.

See also Forthcoming articles in all IUCr journals.

Accepted 11 April 2025

Machine Learning-Informed Scattering Correlation Analysis of Sheared Colloids

Machine learning-informed scattering correlation analysis extracts polydispersity and microscopic rearrangements from scattering data, enabling precise insights into dynamic processes in colloidal dispersions

Accepted 9 April 2025

Phase behavior of Silica-PNIPAm nanogels under high hydrostatic pressure

The role of hydrostatic pressure on the structure and dynamics of concentrated silica-PNIPAm nanogels reveals similar characteristics found in temperature-induced phase transitions. In contrast it is characterized by significant aging in glass and gel samples which is absent in the liquid state.

Accepted 2 April 2025

Analyzer-based X-ray phase contrast imaging using the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut crystal

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.

Accepted 30 March 2025

Elongated particles in flow: commentary on small-angle scattering investigations

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.

Accepted 27 March 2025

Rheo-SAXS study on electrically responsive hydro­gels with shear-induced conductive micellar networks for on-demand drug release

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.

Accepted 25 March 2025

Effect of gap design of a double-layer heater on melt flow behavior in a single-crystal furnace

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

Accepted 22 March 2025

Interface densification in a microphase-separated diblock copolymer resolved by small-angle X-ray scattering

The electron density distribution along the lamellar normal in a block copolymer, as determined by SAXS, 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.

Accepted 21 March 2025

Individual dislocation identification in dark-field X-ray microscopy

Experimental and simulated dark-field X-ray microscopy (DFXM) 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 line direction was determined with an error of less than 10°, sufficient for most applications.

Accepted 20 March 2025

Thermal behavior of römerite over a Mars surface relevant temperature range: single-crystal X-ray and powder X-ray crystallography and magnetic properties

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°C to 77°C and on up to decomposition.

Accepted 19 March 2025

A SAXS/WAXD beamline with laboratory SAXS apparatus at NanoTerasu

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.

Accepted 18 March 2025

Forward-model-based grain reconstruction to improve the tolerance of diffraction contrast tomography for increased sample deformation

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.

Accepted 17 March 2025

A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples

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.

Accepted 16 March 2025

Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-co-3HH) under stretching

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.

Accepted 16 March 2025

Optimal weights and priors in simultaneous fitting of multiple small-angle scattering datasets

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

Accepted 16 March 2025

Prediction of the space group and cell volume by training a convolutional neural network with primitive `ideal' diffraction profiles and its application to `real' experimental data

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.

Accepted 14 March 2025

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange

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

Accepted 28 February 2025

Linearization routines for the parameter space concept to determine crystal structures without Fourier inversion

The novel linearization routines within the parameter space concept (PSC) provide an alternative approach to determine one-dimensionally projected crystal structures from rather 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, the PSC accurately pinpoints the atomic coordinates and explores both homometric and quasi-homometric solutions in a single analysis.

Accepted 27 February 2025

A global optimization approach to automated indexing of fiber diffraction patterns

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


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