Related papers: Crystal Structure Determination via Inverse EXAFS …
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
We have synthesized two iron-pnictide/chalcogenide materials, CuFeTe2 and Fe2As, which share crystallographic features with known iron-based superconductors, and carried out high-pressure electrical resistivity measurements on these…
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…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
The population of dislocation defects in a crystalline material strongly influences its properties, so the ability to analyse this population in experimental samples is of great utility. As a complement to direct counting in the…
The tilted-wave interferometer is a promising technique for the development of a reference measurement system for the highly accurate form measurement of aspheres and freeform surfaces. The technique combines interferometric measurements,…
Diffraction Anomalous Fine Structure (DAFS) spectroscopy uses resonant elastic x-rays scattering as an atomic, shell and site selective probe that gives information on the electronic structure and the local atomic environment as well as on…
Two novel (and proprietary) strategies for the structural identification of a nanocrystal from either a single high-resolution (HR) transmission electron microscopy (TEM) image or a single precession electron diffraction pattern are…
Ion Coulomb crystals are currently establishing themselves as a highly controllable test-bed for mesoscopic systems of statistical mechanics. The detailed experimental interrogation of the dynamics of these crystals however remains an…
X-ray mirrors with high focusing performances are in use in both mirror modules for X-ray telescopes and in synchrotron and FEL (Free Electron Laser) beamlines. A degradation of the focus sharpness arises in general from geometrical…
Characterization of proteins with intrinsic or unfolded state disorder comprises a new frontier in structural biology, requiring the characterization of diverse and dynamic structural ensembles. We introduce a comprehensive Bayesian…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…
Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…
We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We…
Quasars are variable and their variability can both constrain their physical properties and help to identify them. We look for ways to efficiently identify quasars exhibiting consistent variability over multi-year time-scales, based on a…
The calculation of crystal structure from X-ray diffraction data requires that the phases of the ``structure factors'' (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated…
Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global…
We introduce a novel methodology for identifying adversarial attacks on deepfake detectors using eXplainable Artificial Intelligence (XAI). In an era characterized by digital advancement, deepfakes have emerged as a potent tool, creating a…