Related papers: Bayesian inference to identify crystalline structu…
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…
The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…
Theoretical aspects of x-ray standing wave method for investigation of the real structure of crystals are considered in this review paper. Starting from the general approach of the secondary radiation yield from deformed crystals this…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model…
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled.…
The advent of X-ray Free Electron Lasers promises the possibility to determine the structure of individual particles such as microcrystallites, viruses and biomolecules from single-shot diffraction snapshots obtained before the particle is…
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…
A simple model of 1D structure based on a Fibonacci sequence with variable atomic spacings is proposed. The model allows for observation of the continuous transition between periodic and non-periodic diffraction patterns. The diffraction…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
A fast and general Bayesian inference framework to infer the physical properties of dichroic polarization using mid-infrared imaging- and spectro-polarimetric observations is presented. The Bayesian approach is based on a hierarchical…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
Structural response of crystals to an applied external perturbation is important as a key for understanding microscopic origin of physical properties. Experimental investigation of structural response is a great challenge for modern…
The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the…
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…
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…
Electron diffraction through a thin patterned silicon membrane can be used to create complex spatial modulations in electron distributions by varying the intensity of different reflections using parameters such as crystallographic…
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…
In powder diffraction data analysis, phase identification is the process of determining the crystalline phases in a sample using its characteristic Bragg peaks. For multiphasic spectra, we must also determine the relative weight fraction of…