Related papers: Bayesian inference to identify crystalline structu…
Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training directly on simulated diffractograms from databases such as the…
The displacement field in highly non uniformly strained crystals is obtained by addition of constraints to an iterative phase retrieval algorithm. These constraints include direct space density uniformity and also constraints to the sign…
Spectroscopic data, particularly diffraction data, contain detailed crystal and microstructure information and thus are crucial for materials discovery. Powder X-ray diffraction (XRD) patterns are greatly effective in identifying crystals.…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
Curved single crystals are widely employed in spectrometer designs in the hard X-ray regime. Due to their large solid angle coverage and focusing properties, toroidally bent crystals are extremely useful in applications where the output of…
Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Electron backscatter diffraction (EBSD) is a technique used to measure crystallographic features in the scanning electron microscope. The technique is highly automated and readily accessible in many laboratories. EBSD pattern indexing is…
The discovery of new crystalline materials is essential to scientific and technological progress. However, traditional trial-and-error approaches are inefficient due to the vast search space. Recent advancements in machine learning have…
We demonstrate that a common-line method can assemble a 3D oversampled diffracted intensity distribution suitable for high-resolution structure solution from a set of measured 2D diffraction patterns, as proposed in experiments with an…
Understanding the processes of perovskite crystallization is essential for improving the properties of organic solar cells. In situ real-time grazing-incidence X-ray diffraction (GIXD) is a key technique for this task, but it produces large…
We experimentally demonstrate how to solve the phase problem of diffraction using multi-wave interference with standard diffraction experimental setups without the need for taking any auxiliary data. In particular, we show that the phases…
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…
Modern Flash X-ray diffraction Imaging (FXI) acquires diffraction signals from single biomolecules at a high repetition rate from X-ray Free Electron Lasers (XFELs), easily obtaining millions of 2D diffraction patterns from a single…
Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
To advance the development of materials through data-driven scientific methods, appropriate methods for building machine learning (ML)-ready feature tables from measured and computed data must be established. In materials development, X-ray…
Energy-dispersive X-ray diffraction (EDXRD) is extremely insensitive to sample morphology when implemented in a back-reflection geometry. The capabilities of this non-invasive technique for cultural heritage applications have been explored…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments…