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Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still presents a significant challenge to automation and a…
Coherent diffraction imaging enables the imaging of individual defects, such as dislocations or stacking faults, in materials.These defects and their surrounding elastic strain fields have a critical influence on the macroscopic properties…
Emerging coherent X-ray scattering patterns of single-particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
A coherent x-ray diffraction experiment was performed on an isolated colloidal crystal grain at the coherence beamline P10 at PETRA III. Using azimuthal rotation scans the three-dimensional (3D) scattered intensity in reciprocal space from…
The low repetition rates and possible shot-to-shot variations in laser-plasma studies place a high value on single-shot diagnostics. For example, white-beam scattering methods based on broadband backlighter x-ray sources are used to…
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…
X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a…
Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global…
Modern technology for producing extremely bright and coherent X-ray laser pulses provides the possibility to acquire a large number of diffraction patterns from individual biological nanoparticles, including proteins, viruses, and DNA.…
This study introduces a novel approach for crystal structure analysis, utilizing Inverse EXAFS Analysis (IEA). To assess the reliability of IEA, we applied it to various experimentally studied materials, including LiCrO2 and CuFeO2. Our…
Two novel (and proprietary) strategies for the structural identification of a nanocrystal from either a single high-resolution (HR) transmission electron microscopy (TEM) image or a single precession electron diffraction pattern are…
While the implementation of single particle coherent diffraction imaging for non-crystalline particles is complicated by current limitations in photon flux, hit rate, and sample delivery a concept of many-particle coherent diffraction…
The key to most surface phenomenon lies with the surface structure. Particularly it is the charge density distribution over surface that primarily controls overall interaction of the material with external environment. It is generally…
Aluminum single crystals are tested using X-Ray Bragg diffraction, which may have applications in microscopy and electronics fabrication industry. Yet, their efficiency for x- ray beam diffraction depends on the accurate crystal…