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To address the SMC'18 data challenge, "Discovering Features in Sr$_{14}$Cu$_{24}$O$_{41}$", we have used the clustering algorithm "DBSCAN" to separate the diffuse scattering features from the Bragg peaks, which takes into account both…
We investigate the obstructed motion of tracer (test) particles in crowded environments by carrying simulations of two-dimensional Gaussian random walk in model fibrinogen monolayers of different orientational ordering. The fibrinogen…
Topological properties of crystals and quasicrystals is a subject of recent and growing interest. This Letter reports an experiment where, for certain quasicrystals, these properties can be directly retrieved from diffraction. We directly…
The prime numbers have been a source of fascination for millenia and continue to surprise us. Motivated by the hyperuniformity concept, which has attracted recent attention in physics and materials science, we show that the prime numbers in…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
Bragg scattering in sinusoidal PT-symmetric complex crystals of finite thickness is theoretically investigated by the derivation of exact analytical expressions for reflection and transmission coefficients in terms of modified Bessel…
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…
Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…
A method to include anomalous scattering in electron density modeling methods, specifically COBRA, is presented.
A new mechanism of Bragg reflection is identified, one that, remarkably, occurs in a uniform medium and relies on resonant tuning of the medium's parameters. Due to uniformity, reflection ensues over a broad wavelength range, much like a…
AxFe2-ySe2 (A=K, Rb, Cs) superconductors may show a complex mixture of structural phases even in a single crystal form. A full sphere of the diffraction intensity has been collected, with the help of synchrotron radiation, for Cs0.8Fe1.6Se2…
Among the many families of nonperiodic tilings known so far, SCD tilings are still a bit mysterious. Here, we determine the diffraction spectra of point sets derived from SCD tilings and show that they have no absolutely continuous part,…
We consider topological dynamical systems over $\ZZ$ and, more generally, locally compact, $\sigma$-compact abelian groups. We relate spectral theory and diffraction theory. We first use a a recently developed general framework of…
We show how deeply quenching a liquid to temperatures where it is linearly unstable and the crystal is the equilibrium phase often produces crystalline structures with defects and disorder. As the solid phase advances into the liquid phase,…
A colloidal dispersion droplet evaporating from a surface, such as a drying coffee drop, leaves a distinct ring-shaped stain. Although this mechanism is frequently used for particle self-assembly, the conditions for crystallization have…
Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
We consider Lie and Strang splitting for the time integration of constrained partial differential equations with a nonlinear reaction term. Since such systems are known to be sensitive with respect to perturbations, the splitting procedure…
A new method for identifying crystalline phases in X-ray diffraction data has been proposed, which is especially useful for the study of multiphase materials (more than eight - ten phases) with a relatively low content (less than 1 - 3…
A single crystal of GdBaCo2O5.47(2) has been studied by means of X-ray diffraction. Appearance of superstructure reflections at T = 341.5(7) K gives an evidence of continuous transition to the phase with unit cell doubled along the shortest…
We use machine learning methods on local structure to identify flow defects - or regions susceptible to rearrangement - in jammed and glassy systems. We apply this method successfully to two disparate systems: a two dimensional experimental…