Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering

We have established mathematical error estimation methods for structural analysis of multi-component systems by contrast-variation small-angle neutron scattering. Our methods can be used to optimize the selection of scattering contrasts to minimize error propagation.

Thermal diffuse scattering analysis of Ag₂O binary system via X-ray powder diffraction

This study analyses thermal diffuse scattering in X-ray powder patterns using a combined Rietveld and correlated displacement model approach applied to Ag₂O in reciprocal space.

Effect of thickness and noise on angular correlation analysis from scanning electron nanobeam diffraction of disordered carbon

The impact of sample thickness and experimental noise on angular correlation analysis from scanning electron nanobeam diffraction patterns of disordered carbon is investigated and analyzed regarding the interpretability of the analysis results.

High-accuracy high-resolution measurements of fluorescence in manganese using extended-range high-energy-resolution fluorescence detection

By applying the new technique of extended-range high-energy-resolution fluorescence detection (XR-HERFD), developed from high-resolution resonant inelastic X-ray scattering and HERFD, the analysis of data from all three techniques is explained, with solid manganese as an example. This approach allows the discovery of new physical processes in matter.

Residual stress depth profiling based on a triaxial stress model: the principal stress gradients in magnetron-sputtered molybdenum films

A depth-dependent investigation of the principal stress gradients in a sputtered coating is described, applying asymmetric diffraction and different data evaluation routines.

A new technical solution to the problem of increasing the resolution of X-ray diffraction methods

A new method of diffraction microradiography of single crystals is proposed with the aim of increasing the resolution of X-ray topographic patterns. For the implementation of this method, a device for synchronous scanning of the slit for transmitting separate parts of the X-ray diffraction pattern and the X-ray film with a predetermined speed ratio is designed, created and tested.

Characterization and calibration of DECTRIS PILATUS3 X CdTe 2M high-Z hybrid pixel detector for high-precision powder diffraction measurements

The performance of a high-Z photon-counting detector for powder diffraction measurements at high (>50 keV) energies is characterized, and the appropriate corrections are described in order to obtain data of higher quality than has previously been obtained from 2D detectors in these energy ranges.

ASUGNN: an asymmetric-unit-based graph neural network for crystal property prediction

ASUGNN leverages powder X-ray diffraction patterns and symmetry constraints to enhance the ability of graph neural networks to capture crystal properties.

Intensity corrections for grazing-incidence X-ray diffraction of thin films using static area detectors

Intensity correction factors for grazing-incidence X-ray diffraction are derived theoretically and applied to experimental data from thin-film samples with different textures. The provided corrections promise improved quality of crystal structure solutions from thin films and allow quantitative texture and phase analysis.

Counter-diffusion studies of human transthyretin: the growth of high-quality crystals for X-ray and neutron crystallography

X-ray and neutron diffraction studies of human transthyretin crystallized using the non-convective counter-diffusion method provide important insights into crystallization quality relevant for the growth of high-quality large-volume crystals suitable for both X-ray and neutron structural investigations.

Calculation of pair distribution functions from small-angle X-ray scattering protein data by direct transform

It is demonstrated that a direct transform may be used to calculate the pair distribution functions employed in the small-angle X-ray scattering analysis of protein molecules in solution provided that the regions of the intensity curve missing from the experimental data are properly estimated. This result contradicts the frequently stated view that indirect transform methods are mandatory for reliable calculations of pair distribution functions.

Integrating fundamental concepts with practical skills: consolidating small-molecule crystallography education

By integrating fundamental crystallography concepts with hands-on experiences, our comprehensive educational strategy empowers students to master small-molecule crystallography and apply it effectively in their research.