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Classifying a crystalline solid's phase using X-ray diffraction (XRD) is a challenging endeavor, first because this is a poorly constrained problem as there are nearly limitless candidate phases to compare against a given experimental…
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this…
Coherent diffractive imaging (CDI) provides new opportunities for high resolution X-ray imaging with simultaneous amplitude and phase contrast. Extensions to CDI broaden the scope of the technique for use in a wide variety of experimental…
Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
Quantitative measurements of extended defects in crystalline materials are important in understanding material behaviour. X-ray line profile analysis provides a complement to direct counting in the electron microscope, but is an indirect…
The routine atomic-resolution structure determination of single particles is expected to have profound implications for probing the structure-function relationship in systems ranging from energy materials to biological molecules.…
Uniform powder spreading is a requisite for creating consistent, high-quality components via powder bed additive manufacturing (AM), wherein layer density and uniformity are complex functions of powder characteristics, spreading kinematics,…
Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…
Pattern matching between target electron backscatter patterns (EBSPs) and dynamically simulated EBSPs was used to determine the pattern centre (PC) and crystal orientation, using a global optimisation algorithm. Systematic analysis of error…
Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
A new procedure aiming at disentangling the instrumental profile broadening and the relevant X-ray powder diffraction (XRPD) profile shape is presented. The technique consists of three steps: denoising by means of wavelet transforms,…
To characterise (inter)diffusion in materials, concentration profiles can be measured by EDX. It allows one to determine the chemical composition with a very good accuracy if measurement artefacts are accounted for. Standard phenomena (such…
Visualization of internal deformation fields in crystalline materials helps bridge the gap between theoretical models and practical applications. Applying Bragg coherent diffraction imaging under X-ray dynamical diffraction conditions…
We report on a new x-ray imaging method, which combines the high spatial resolution of coherent diffraction imaging with the ability of dark field microscopy to map grains within thick polycrystalline specimens. An x-ray objective serves to…
Single particle diffraction imaging experiments at free-electron lasers (FEL) have a great potential for structure determination of reproducible biological specimens that can not be crystallized. One of the challenges in processing the data…
New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials that are…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We describe a diffraction microscopy technique based on refractive optics to study structural variations in crystals. The X-ray beam diffracted by a crystal was magnified by beryllium parabolic refractive lenses on a 2D X-ray camera. The…