Journal of Applied Crystallography

Twin-compartment solid–liquid cells for neutron reflectometry We introduce a twin-compartment solid–liquid cell for neutron reflectometry that divides a single substrate into two independent measurement areas, doubling sample capacity and enabling direct side-by-side comparisons. This sample environment also reduces alignment and sample preparation time and has been successfully tested on both vertical and horizontal reflectometers at ISIS and Institut Laue–Langevin.

Nicoló Paracini et al.: Twin-compartment solid–liquid cells for neutron reflectometry #SolidLiquidCells #SampleEnvironments #NeutronReflectometry ... #IUCr https://journals.iucr.org/paper?S1600576726000919

Automatic calculation of symmetry-adapted tensors under spin-group symmetry: STENSOR, a new tool of the Bilbao Crystallographic Server STENSOR automatically computes symmetry-adapted tensors under spin and magnetic point groups. It generates tensors for both spin and magnetic point groups from structural data files or spin-group generators. The comparison permits separation of the effects due to spin–orbit coupling from non-relativistic contributions, as illustrated by examples.

Luis Elcoro et al.: Automatic calculation of symmetry-adapted tensors under spin-group symmetry: STENSOR, a new tool of the Bilbao Crystallographic Server #SpinPointGroups #MagneticPointGroups #SymmetryAdaptedTensors ... #IUCr https://journals.iucr.org/paper?S1600576726000944

A cryogenic probe for in situ delivery of gaseous samples for neutron scattering We describe an optimized gas-delivery stick for use with top-loading cryostats for neutron scattering measurements.

Chris Baldwin et al.: A cryogenic probe for in situ delivery of gaseous samples for neutron scattering #NeutronScattering #GasDelivery #Diffraction ... #IUCr https://journals.iucr.org/paper?S1600576726000543

Non-reciprocal spin excitations across the skyrmion–paramagnetic phase transition in MnSi Inelastic neutron scattering shows that the non-reciprocal nature of the magnons in the skyrmion phase of MnSi is maintained for high temperatures well beyond the skyrmion–paramagnetic phase transition.

T. Weber et al.: Non-reciprocal spin excitations across the skyrmion–paramagnetic phase transition in MnSi #Magnons #Skyrmions #InelasticNeutronScattering @TU_Muenchen...#IUCr https://journals.iucr.org/paper?S1600576725011537

Compact tape-driven sample delivery system for serial femtosecond crystallography A tape-driven liquid sample droplet delivery system for serial femtosecond crystallography is described.

Jungmin Kang et al.: Compact tape-driven sample delivery system for serial femtosecond crystallography #SerialFemtosecondCrystallography #XFEL #RoomTemperatureCrystallography @univkyoto@TohokuUniPR...#IUCr https://journals.iucr.org/paper?S1600576726000063

Software for small-angle neutron scattering contrast variation experiment planning and data analysis The development of a new contrast software suite for small-angle neutron scattering (SANS) contrast variation (CV) experiments is reported. This new platform, integrated into the SASSIE-web framework, streamlines experiment planning, simulation and data analysis to improve the accessibility and efficiency of SANS CV studies for multi-component biological complexes.

Susan Krueger et al.: Software for small-angle neutron scattering contrast variation experiment planning and data analysis #SmallAngleNeutronScattering #ContrastVariation #SASSIEWebPlatform ... #IUCr https://journals.iucr.org/paper?S1600576725011677

Quantum refinement with electron diffraction and X-ray free-electron laser data: comparative study of ribonucleotide reductase dimetal site For the first time quantum refinement has been performed with X-ray free-electron laser and microcrystal electron diffraction data for the dinuclear iron site in the R2a protein of ribonucleotide reductase. The method is shown to work well and can be used to determine the protonation state of the bridging solvent molecule and deduce photoreduction in two of the structures.

Kristoffer J. M. Lundgren et al.: Quantum refinement with electron diffraction and X-ray free-electron laser data: comparative study of ribonucleotide reductase dimetal site @lundsuni@lundsuni@stockholms_univ...#IUCr https://journals.iucr.org/paper?S1600576725011264

Structural chirality and natural optical activity across the α to β phase transition in SiO2 and AlPO4 from first principles First-principles calculations on SiO2 and AlPO4 show that phase transitions reversing space-group chirality do not change the sign of optical rotation, clarifying the microscopic origin of this phenomenon.

Fernando Gómez-Ortiz et al.: Structural chirality and natural optical activity across the α to β phase transition in SiO2 and AlPO4 from first principles #Chirality #NaturalOpticalActivity #Quartz ... #IUCr https://journals.iucr.org/paper?S1600576726000245

Machine learning approaches for crystallographic classification from synthetic 2D X-ray diffraction data This study introduces the novel Auto Diffraction Pipeline to generate large-scale synthetic 2D X-ray diffraction datasets from crystallographic information files. By training convolutional neural networks on these diverse datasets, the authors achieve rapid and automated classification across all seven crystal systems and 230 space groups.

Ayoub Shahnazari et al.: Machine learning approaches for crystallographic classification from synthetic 2D X-ray diffraction data #MachineLearning #ConvolutionalNeuralNetworks #CrystalSystemClassification @JMU...#IUCr https://journals.iucr.org/paper?S1600576726000099

Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-co-3HH) under stretching. Corrigendum The funding information for the article by Arakawa et al. [J. Appl. Cryst. (2025), 58, 886–896] is corrected.

M​asato Arakawa et al.: Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-co-3HH) under stretching. Corrigendum #CrystallinePolymers @univkyoto@UTokyo_News...#IUCr https://journals.iucr.org/paper?S1600576726000725

Describing neutron spin echo data from undulating lipid vesicles: recent advances We present results and practical considerations for the analysis of neutron spin echo data from vesicles with undulating membranes using a framework that was recently published [Granek et al. (2024). Eur. Phys. J. E 47, 12]. We show the importance of vesicle diffusion, size, lamellarity and osmotic pressure as well as the effects of membrane viscosity on the quantitative value for the bending rigidity.

Ingo Hoffmann et al.: Describing neutron spin echo data from undulating lipid vesicles: recent advances #NeutronSpinEcho #MembraneDynamics #Vesicles ... #IUCr https://journals.iucr.org/paper?S1600576725011343

Evolution of crystallographic texture and material anisotropy effects resulting from uniaxial deformation for high-strength steels with high manganese content The present study investigates the deformation behavior of high-strength steels and the associated evolution of material anisotropy. Particular focus is placed on the impact of crystallographic texture and intergranular strains on how residual stresses can be evaluated using X-ray diffraction and the associated assessment of weld seams in the automotive industry.

M​ichael Zuern et al.: Evolution of crystallographic texture and material anisotropy effects resulting from uniaxial deformation for high-strength steels with high manganese content #CrystallographicTexture ... #IUCr https://journals.iucr.org/paper?S1600576725010350

Reverse Monte Carlo study of simulated AuPd diffusion couples A reverse Monte Carlo/pair distribution function method was used to reconstruct the disordered 3D atomic structure of simulated AuPd nanoparticles at various stages of diffusional mixing.

Crossman and Unruh: Reverse Monte Carlo study of simulated AuPd diffusion couples #MonteCarloStudies #Diffraction #PairDistributionFunction ... #IUCr https://journals.iucr.org/paper?S1600576725010714

Guanosine hydro­gel as a new injection matrix for protein serial X-ray crystallography A new carrier matrix for the high-viscosity injection of protein microcrystals during serial crystallography experiments is presented and characterized. Its suitability is validated by crystallographic data collection at the SACLA XFEL and further characterization at the ESRF synchrotron.

Alessia Pepe et al.: Guanosine hydro­gel as a new injection matrix for protein serial X-ray crystallography @UGrenobleAlpes@UGrenobleAlpes@UGrenobleAlpes@UGrenobleAlpes@UGrenobleAlpes@UGrenobleAlpes...#IUCr https://journals.iucr.org/paper?S1600576725011276

Compensation of chromatic dispersion in rocking curve imaging for high-resolution X-ray diffraction profile measurements The effect of chromatic dispersion due to the difference between Si(111) double-crystal monochromator and sample Bragg angles in rocking curve imaging at a synchrotron has been evaluated. This previously unaccounted for mismatch leads to a change in the image size parallel to the scattering plane which must be considered for accurate determination of diffraction profiles, image resolution and lattice plane curvatures.

Elena Ferrari et al.: Compensation of chromatic dispersion in rocking curve imaging for high-resolution X-ray diffraction profile measurements #RockingCurveImaging #ChromaticDispersion #ImagingResolution ... #IUCr https://journals.iucr.org/paper?S1600576725010349

pygid: a Python package for fast data reduction in grazing-incidence diffraction A new Python package, pygid, enables fast batch processing of X-ray scattering data, with a particular focus on grazing-incidence geometries.

Ainur Abukaev et al.: pygid: a Python package for fast data reduction in grazing-incidence diffraction #GIXD #GISAXS #GIWAXS ... #IUCr https://journals.iucr.org/paper?S1600576725010593

Efficient detection of deformation-induced microstructural modifications in polycrystalline micropillars using scanning X-ray nanodiffraction A rapid scanning X-ray nanodiffraction method is demonstrated to efficiently assess local microstructural changes in polycrystalline micropillars during deformation, enabling real-time insights.

Anton Davydok et al.: Efficient detection of deformation-induced microstructural modifications in polycrystalline micropillars using scanning X-ray nanodiffraction #XRayFluorescence #XRayNanodiffraction ... #IUCr https://journals.iucr.org/paper?S160057672500946X

Common misconceptions in crystallography and crystal optics Six recurrent misconceptions in crystallography, some involving mineral and crystal optics, are analyzed and discussed. The explanation of these and similar misconceptions could serve as educational resources for teachers.

Lluis Casas: Common misconceptions in crystallography and crystal optics #MisconceptionsXRDSpectrumCellRestrictionsCrystalOptics @UABBarcelona...#IUCr https://journals.iucr.org/paper?S1600576725010635

From symmetry operations to dimensional restrictions: a mathematical formalization of unit-cell constraints for the seven crystal systems in crystallography This study establishes a mathematical framework connecting symmetry operations with metrical restrictions through systematic analysis of symmetry operation representation matrices.

Zhen Song et al.: From symmetry operations to dimensional restrictions: a mathematical formalization of unit-cell constraints for the seven crystal systems in crystallography #CrystalSystemClassification @UniofOxford...#IUCr https://journals.iucr.org/paper?S1600576725010271

Anomalous X-ray diffraction on hybrid perovskite thin films: results and challenges Anomalous diffraction analysis of hybrid perovskite thin films enables quantification of components in mixed compositions, as well as prospective investigation of superlattice ordering and spatial component distribution.

Lena Merten et al.: Anomalous X-ray diffraction on hybrid perovskite thin films: results and challenges #LeadHalidePerovskites #AnomalousXRayDiffraction #ThinFilms ... #IUCr https://journals.iucr.org/paper?S1600576725009951

A bond valence sum method to identify potential new fluoride ion conductors A simple modification to the bond valence site energy method is proposed to account for the asymmetrical coordination around post-transition metal cations in fluoride conductors due to the presence of electron lone pairs. A total of 136 structures from the Inorganic Crystal Structure Database are screened and several potential new conductors are suggested.

Robbie Shaw et al.: A bond valence sum method to identify potential new fluoride ion conductors #FluorideConductors #BondValenceSums #LonePairElectrons ... #IUCr https://journals.iucr.org/paper?S1600576725009574

Revisiting the structures and phase transitions of PrNiO3 nickelate using symmetry-mode analysis A full symmetry-mode decomposition analysis of PrNiO3 across its temperature-induced structural phase transitions allows identification of oxygen stretching and Jahn–Teller-like modes as the primary drivers of charge disproportionation at ∼130 K, concomitant with the metal–insulator transition. These distortions persist and evolve through the high-temperature orthorhombic to rhombohedral transition.

Wajdi Cherif et al.: Revisiting the structures and phase transitions of PrNiO3 nickelate using symmetry-mode analysis #RNiO3Perovskites #PhaseTransitions #SymmetryModeAnalysis ... #IUCr https://journals.iucr.org/paper?S1600576725009380

Room-temperature structure determination of vacuum-sensitive organic compounds by formvar encapsulation and serial electron diffraction This article reports sub-Å structure determination of vacuum-sensitive organic samples in the solid state at room temperature by serial electron diffraction using formvar encapsulation for sample preservation.

Sreelaja Pulleri Vadhyar et al.: Room-temperature structure determination of vacuum-sensitive organic compounds by formvar encapsulation and serial electron diffraction @uoft@uoft@uoft@uoft@uoft@uoft...#IUCr https://journals.iucr.org/paper?S1600576725009823

X-ray data reconstruction from incomplete data sampling A reconstruction procedure for patterns with incomplete information is reported. It is based on a modified Papoulis–Gerchberg algorithm. The modifications were introduced to guide the reconstruction procedure. The reconstruction algorithm could prove useful in specific experimental geometry setups.

Kárel García Medina et al.: X-ray data reconstruction from incomplete data sampling #XRayDiffraction #Sampling #PapoulisGerchberg ... #IUCr https://journals.iucr.org/paper?S1600576725010003

Quantifying interflake ordering in graphene oxide films via wide-angle X-ray scattering analysis We present a methodology based on wide-angle X-ray scattering for the quantitative assessment of interflake ordering in graphene oxide films, providing a structural parameter to characterize anisotropy in disordered 2D materials.

Roque Sanchez Salas et al.: Quantifying interflake ordering in graphene oxide films via wide-angle X-ray scattering analysis #WideAngleXRayScattering #GrapheneOxideFilms #AnisotropyQuantification @Yo_SoyUAM@Yo_SoyUAM...#IUCr https://journals.iucr.org/paper?S1600576725008714

TransMagNet: prediction of crystal system and space group for crystalline materials based on composition using deep learning TransMagNet is a branch network model that predicts crystal systems and space groups directly from chemical compositions with high accuracy, providing a novel approach for materials design and discovery without relying on structural data.

Jihang Xue et al.: TransMagNet: prediction of crystal system and space group for crystalline materials based on composition using deep learning #CrystallineMaterials #DeepLearning #StructurePrediction ... #IUCr https://journals.iucr.org/paper?S1600576725009410

Angle- and energy-dispersive diffraction used to determine stress evolution in 17-4 PH stainless steel produced by ADAM and subjected to SMAT processing This study shows that surface mechanical attrition treatment (SMAT) induces beneficial compressive residual stresses and subgrain refinement in atomic diffusion additive manufacturing (ADAM)-produced 17–4 PH stainless steel. Accurate residual stress evaluation critically depends on the appropriate selection of grain-interaction models, without which the performance predictions for additively manufactured components under high loading conditions may be compromised.

M​. Marciszko-Wiąckowska et al.: Angle- and energy-dispersive diffraction used to determine stress evolution in 17-4 PH stainless steel produced by ADAM and subjected to SMAT processing #StainlessSteel ... #IUCr https://journals.iucr.org/paper?S160057672500980X

Seismic noise in crystal neutron interferometry A split-crystal neutron interferometer allows longer arm separation and length. However, since the visibility of the interference is sensitive to seismic and acoustic noise, it is crucial to design and operate the interferometer acknowledging this problem. To aid in this process, we present a mathematical model that quantifies how time-dependent accelerations affect the phase and visibility of the interference fringes.

G. Mana and E. Massa: Seismic noise in crystal neutron interferometry #NeutronInterferometry #InterferenceVisibility #SeismicNoise ... #IUCr https://journals.iucr.org/paper?S1600576725008660

Restrfcn: a transformer-enhanced machine learning framework for automated nanofiber texture analysis in heterogeneous nanocomposites This study introduces Restrfcn, a transformer-based deep learning framework to accurately extract 3D nanofiber orientation parameters from complex wide-angle X-ray diffraction patterns, even with variable fiber sets. By optimizing the model via statistical hypothesis testing, the approach enables real-time analysis for high-throughput synchrotron experiments, advancing nanofiber composite characterization.

Siwei Yang et al.: Restrfcn: a transformer-enhanced machine learning framework for automated nanofiber texture analysis in heterogeneous nanocomposites #Restrfcn #Nanofibers #OrientationParameters ... #IUCr https://journals.iucr.org/paper?S1600576725009100

Advancing small-angle X-ray scattering for complex metallic systems: Ti2Cu precipitation in a martensitic near-α Ti alloy A novel small-angle X-ray scattering modelling approach is introduced for the analysis of precipitation behaviour in metallic systems exhibiting scattering signals with streaks originating from the embedding matrix. This approach enables in situ tracking of the microstructural evolution, such as the volume fraction and size of second phases, during continuous heating, and it is showcased for a near-α Ti alloy.

D​avid Obersteiner et al.: Advancing small-angle X-ray scattering for complex metallic systems: Ti2Cu precipitation in a martensitic near-α Ti alloy #PrecipitationKinetics #TitaniumAlloys @unsw@unsw...#IUCr https://journals.iucr.org/paper?S1600576725008489