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.
Small-Angle Polarized Neutron Scattering Study of Strontium Hexaferrite Nanoplatelet Ferrofluid
Structural and magnetic ordering in ferrofluid, consisting of hard magnetic SrFe
O
nanoplatelets is studied by polarized SANS in magnetic field up to 1000 Oe. It reveals consecutive and reversible transitions of isotropically disordered phase at H
20 Oe into 1D nematic columnar structure at 20
H
250 Oe, followed by rearrangement to smectic-like lateral ordering with collinear magnetization in neighboring columns above H = 250 Oe.
Data-driven prediction of crystal growth kinetics in polymer-stabilized amorphous drugs
The purpose of this study was to develop a novel machine learning (ML)-integrated framework for predicting the crystallization kinetics of amorphous drugs doped with low-concentration polymer. Several critical features influencing crystallization of amorphous solid dispersions (ASD) were identified, encompassing API-related molecular descriptors and polymer-specific properties.
NeuDiff Agent: a governed AI workflow for single-crystal neutron crystallography
NeuDiff Agent accelerates the TOPAZ single-crystal neutron diffraction workflow at the Spallation Neutron Source from measured data to a structure suitable for publication through governed tool execution, auditable provenance and checkCIF assessment.
The structure periodicity of [RE(NO3)3(H2O)n]·xH2O salts and aqueous solutions with RE = La–Lu, Y. Systematic characterization based on experiments and calculations
This work provides a unified crystallographic description of the complete series of rare earth nitrate hydrates [RE(NO3)3(H2O)n]·xH2O (RE = La–Lu, Y) and their aqueous solutions, revealing five distinct structure types, quantitative manifestations of the tetrad and double–double effects via interatomic distances and electronegativity correlations, subtle non-covalent RE⋯N interactions via stereoatomic (G3) and Voronoi–Dirichlet analyses, and a transition to preferred monodentate nitrate coordination from Ho onward rationalized by density functional theory. These findings integrate X-ray diffraction, EXAFS, topological descriptors and computational modelling to offer transferable methodologies for interpreting structural anomalies in coordination compounds and precursors for functional materials.
Analysis of small-angle scattering data of interacting ellipsoids using pair distance distribution functions
Pair distance distribution functions of interacting ellipsoidal particles can be hard to interpret. This difficulty can be circumvented partially by the generalized indirect Fourier transformation.
Shannon sampling based approach for the structural solution of nano-objects by laboratory and synchrotron SAXS data
We present a model-independent approach based on the Shannon sampling theorem to retrieve key structural parameters of proteins and core–shell micelles directly from small-angle X-ray scattering (SAXS) profiles. By bypassing the pair distribution function, the method overcomes q-truncation artifacts and provides reliable mass, size and aggregation number estimates even from noisy laboratory data. This formalism enables fast, robust and high-throughput analysis for both in situ and operando experiments.
Physical interpretation of Stephens' phenomenological parameters for anisotropic microstrain broadening in cubic systems
This study emphasizes the physical interpretation of Stephens' phenomenological parameters with respect to the nature of dislocations in cubic symmetry, validated through illustrative examples based on modified Williamson–Hall plot analysis.
Full-profile quantitative X-ray diffraction analysis of alumina polymorphs and pseudoboehmite using the Debye scattering equation
A full-profile quantitative X-ray phase analysis method is developed for mixtures of low-temperature aluminium oxides and pseudoboehmite, combining experimental and calculated (via the Debye scattering equation) reference profiles. The approach provides high accuracy for model γ-Al2O3/χ-Al2O3 and γ-Al2O3/AlOOH mixtures and is applicable to complex nanocrystalline oxide and catalyst systems with poorly described diffraction patterns.
Uncovering hidden bias in neutron diffraction residual strain measurements
This work demonstrates that diffraction-based residual strain calculations and uncertainty estimates depend on how grain populations are sub-sampled, with important implications for interpreting residual stresses in heterogeneous materials with fine-scale microstructure and strain gradients.

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