Related papers: Solution of the crystallographic phase problem by …
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
Knowledge gained through X-ray crystallography fostered structural determination of materials and greatly facilitated the development of modern science and technology in the past century. Atomic details of sample structures is achievable by…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
We investigate the retrieval of spatially resolved atomic displacements via the phases of the direct(real)-space image reconstructed from the strained crystal's coherent x-ray diffraction pattern. We demonstrate that limiting the spatial…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Phase retrieval, i.e., the problem of recovering a function from the squared magnitude of its Fourier transform, arises in many applications such as X-ray crystallography, diffraction imaging, optics, quantum mechanics, and astronomy. This…
We present a theoretical justification for a method of extracting of supplementary information for the phase retrieval procedure taken from diffraction of fs-pulses from X-ray Free Electron Laser facilities. The approach is based on…
Motivated by the X-ray crystallography technology to determine the atomic structure of biological molecules, we study the crystallographic phase retrieval problem, arguably the leading and hardest phase retrieval setup. This problem entails…
The phase retrieval from multi-frequency intensity (power) observations is considered. The object to be reconstructed is complex-valued. A novel algorithm is presented that accomplishes both the object phase (absolute phase) retrieval and…
In recent years, the mathematical and algorithmic aspects of the phase retrieval problem have received considerable attention. Many papers in this area mention crystallography as a principal application. In crystallography, the signal to be…
We propose an efficient algorithm to analyze $3D$ atomic resolution crystal images based on a fast $3D$ synchrosqueezed wave packet transform. The proposed algorithm can automatically extract microscopic information from $3D$ atomic…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…
Coherent X-ray beams with energies $\geq 50$ keV can potentially enable three-dimensional imaging of atomic lattice distortion fields within individual crystallites in bulk polycrystalline materials through Bragg coherent diffraction…
We develop the analysis of x-ray intensity correlations from dilute ensembles of identical particles in a number of ways. First, we show that the 3D particle structure can be determined if the particles can be aligned with respect to a…
When the charge density in a crystal or a quasicrystal is reconstructed from its Fourier modes, the global minimum value of the density is sensitively dependent on the relative phases of the modes. The set of phases that maximizes the value…
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…
Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures or even single molecules. While these techniques rely on coherent scattering, incoherent processes like…