Related papers: Bayesian inference to identify crystalline structu…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
The population of dislocation defects in a crystalline material strongly influences its properties, so the ability to analyse this population in experimental samples is of great utility. As a complement to direct counting in the…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…
The detection of phase transitions is a fundamental challenge in condensed matter physics, traditionally addressed through analytical methods and direct numerical simulations. In recent years, machine learning techniques have emerged as…
Electron backscatter diffraction (EBSD) is a well-established method of characterisation for crystalline materials. This technique can rapidly acquire and index diffraction patterns to provide phase and orientation information about the…
Generative models trained on public databases of protein structures, most of which have been determined by X-ray crystallography, now provide powerful priors for structure prediction. However, they are not readily conditioned on the…
We applied the analysis of x-ray intensity angular correlation function to dilute ensembles of identical spinel crystals. Firstly, we show that the angular correlation from measured diffraction patterns with many crystals per shot converges…
Orientation mapping is a widely used technique for revealing the microstructure of a polycrystalline sample. The crystalline orientation at each point in the sample is determined by analysis of the diffraction pattern, a process known as…
We present time-resolved X-ray diffraction measurements using advanced timing schemes that provide high temporal resolution while also maintaining a high flux in the X-ray probe beam. The method employs patterned probe pulse sequences that…
We present a simplified model for dynamical diffraction of particles through a periodic thick perfect crystal based on repeated application of a coherent beam splitting unitary at coarse-grained lattice sites. By demanding translational…
Scientific researchers frequently use the in situ synchrotron high-energy powder X-ray diffraction (XRD) technique to examine the crystallographic structures of materials in functional devices such as rechargeable battery materials. We…
X-ray crystallography is the predominant method for obtaining atomic-scale information about biological macromolecules. Despite the success of the technique, obtaining well diffracting crystals still critically limits going from protein to…
The tilted-wave interferometer is a promising technique for the development of a reference measurement system for the highly accurate form measurement of aspheres and freeform surfaces. The technique combines interferometric measurements,…
We present spherical analysis of electron backscatter diffraction (EBSD) patterns with two new algorithms: (1) band localisation and band profile analysis using the spherical Radon transform; (2) orientation determination using spherical…
X-ray Bragg coherent diffraction imaging has been demonstrated as a powerful three-dimensional (3D) microscopy approach for the investigation of sub-micrometer-scale crystalline particles. It is based on the measurement of a series of…
Single molecule X-ray scattering experiments with free electron lasers have opened a new route to the structure determination of biomolecules. Because typically only very few photons per scattering image are recorded and thus the…
We show how generative machine learning can be used for the rapid computation of strongly dynamical electron diffraction directly from crystal structures, specifically in large-angle convergent-beam electron diffraction (LACBED) patterns.…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…