Related papers: XDXD: End-to-end crystal structure determination w…
Structure determination is necessary to identify unknown organic molecules, such as those in natural products, forensic samples, the interstellar medium, and laboratory syntheses. Rotational spectroscopy enables structure determination by…
Advanced materials often consist of multiple elements which are arranged in a complicated structure. Quantitative scanning transmission electron microscopy is useful to determine the composition and thickness of nanostructures at the atomic…
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…
X-ray diffraction microscopy (XDM) is a new form of x-ray imaging that is being practiced at several third-generation synchrotron-radiation x-ray facilities. Although only five years have elapsed since the technique was first introduced, it…
Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…
Reflection high-energy electron diffraction (RHEED) is a powerful tool for characterizing crystal surface structures. However, the setup geometry leads to distorted and complicated patterns, which are not straightforward to link to the…
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…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…
Analysis of measured X-ray diffraction (XRD) data from heterostructures with fitting analysis is discussed, for which computer program was written. Lattice constant and Poisson's ratio of a multi-compound layer is calculated from Vegard's…
<<<This is a pre-acceptance version, please, go through Pattern Recognition Journal on Sciencedirect to read the final version>>>. Edge detection is the basis of many computer vision applications. State of the art predominantly relies on…
During the last few years, serial electron crystallography (Serial Electron Diffraction, SerialED) has been gaining attention for the structure determination of crystalline compounds that are sensitive to the irradiation of the electron…
Synthesizing realistic microstructure images conditioned on processing parameters is crucial for understanding process-structure relationships in materials design. However, this task remains challenging due to limited training micrographs…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…
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…
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…
The resolution of X-ray diffraction microscopy is limited by the maximum dose that can be delivered prior to sample damage. In the proposed Serial Crystallography method, the damage problem is addressed by distributing the total dose over…
Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as…
Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in…
Owing to their tunability and versatility, the two-dimensional materials are an excellent platform to conduct a variety of experiments. However, laborious device fabrication procedures remain as a major experimental challenge. One…