Related papers: Exact Crystalline Structure Recovery in X-ray Crys…
Dark-field X-ray Microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D…
Recent developments in x-ray science provide methods to probe deeply embedded mesoscale grain structures and spatially resolve them using dark field x-ray microscopy (DFXM). Extending this technique to investigate weak diffraction signals…
The equations for calculating diffraction profiles for bent crystals are revisited for both meridional and sagittal bending. Two approximated methods for computing diffraction profiles are treated: multilamellar and Penning-Polder. A common…
Three-dimensional electron diffraction (3DED) is a powerful technique providing for crystal structure solutions of sub-micron sized crystals too small for structure determination via X-ray techniques. The entry requirement, however, of a…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
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…
Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…
The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
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…
This paper considers the question of recovering the phase of an object from intensity-only measurements, a problem which naturally appears in X-ray crystallography and related disciplines. We study a physically realistic setup where one can…
We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected structures of $m$ independent scatterers. This crystal…
PCrystalX-Web is a web application developed to be easy and fast to use. The purpose of the software is that researchers from any area are able to use two methods to analyze an X-ray diffraction pattern more straightforwardly. With the full…
This paper explores optimal methods for obtaining one-dimensional (1D) powder pattern intensities from two-dimensional (2D) planar detectors with good estimates of their standard deviations. We describe methods to estimate uncertainties…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
The depth dependence of crystalline structure within thin films is critical for many technological applications, but has been impossible to measure directly using common techniques. In this work, by monitoring diffraction peak intensity and…
The application of powder diffraction methods in two-dimensional crystallography is regarded as intractable because of the uncertainties associated with overlapping reflections. Here, we report an approach that resolves these ambiguities…
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…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
X-ray tomography is a reliable tool for determining the inner structure of 3D object with penetrating X-rays. However, traditional reconstruction methods such as FDK require dense angular sampling in the data acquisition phase leading to…