Related papers: Solution of the crystallographic phase problem by …
We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…
We propose a new approach to linear ill-posed inverse problems. Our algorithm alternates between enforcing two constraints: the measurements and the statistical correlation structure in some transformed space. We use a non-linear multiscale…
We present a new method for real- and complex-valued image reconstruction from two intensity measurements made in the Fourier plane: the Fourier magnitude of the unknown image, and the intensity of the interference pattern arising from…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
We demonstrate high-resolution non-iterative holographic coherent diffraction imaging with hard X-rays using a novel phase-shifting reference, fabricated by atomic layer deposition to produce nanosharp 3D structure. The method surpasses the…
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…
Phase retrieval problems occur in a width range of applications in physics and engineering such as crystallography, astronomy, and laser optics. Common to all of them is the recovery of an unknown signal from the intensity of its Fourier…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
This paper presents a novel approach on solving the phase problem in nuclear magnetic resonance (NMR) diffusion pore imaging, a method, which allows imaging the shape of arbitrary closed pores filled with an NMR-detectable medium for…
We describe and experimentally validate an algorithm to reconstruct an unknown extended object from through-focus measured image intensities blurred by unknown aberrations. It is shown that the method can recover diffraction-limited image…
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…
Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…
Diffusion models have demonstrated their utility as learned priors for solving various inverse problems. However, most existing approaches are limited to linear inverse problems. This paper exploits the efficient and unsupervised posterior…
Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…
A solution to the inversion problem of scattering would offer aberration-free diffraction-limited 3D images without the resolution and depth-of-field limitations of lens-based tomographic systems. Powerful algorithms are increasingly being…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
We propose and demonstrate a new phase retrieval method for imaging through random media. Although methods to recover the Fourier amplitude through random distortions are well established, recovery of the Fourier phase has been a more…