Related papers: PCrystalX -- Web Application
We propose a new method based on variational principle for analysis of photonic crystal (PC) slabs. Most of the methods used today treat PC slab as a three-dimensional (3D) crystal and this makes them very time and/or memory consuming. In…
Quantitative measurements of extended defects in crystalline materials are important in understanding material behaviour. X-ray line profile analysis provides a complement to direct counting in the electron microscope, but is an indirect…
The increasing scientific and technological interest in nanoparticles has raised the need for fast, efficient and precise characterization techniques. Powder diffraction is a very efficient experimental method, as it is straightforward and…
We present a scheme to identify quasicrystals based on powder diffraction data and to provide a standardized indexing. We apply our scheme to a large catalog of powder diffraction patterns, including natural minerals, to look for new…
Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool that combines principles of X-ray scattering and X-ray spectroscopy. P-RSoXS provides unique sensitivity to molecular orientation and…
X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
In the supporting information file of the article Controlled Formation and Growth Kinetics of Phase-Pure, Crystalline BiFeO3 Nanoparticles (Crystal Growth & Design 2019), there is a description on how to use Scherrer equation for in situ…
Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
A method to obtain particle sizes from images that are used for particle tracking velocimetry is proposed. This is an open source method, developed to use together with the open source software OpenPTV. First, the analysis of different…
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
SAXSFit is a computer analysis program that has been developed to assist in the fitting of small-angle x-ray and neutron scattering spectra primarily from nanoparticles (nanopores). The fitting procedure yields the pore or particle size…
We demonstrate that powder diffraction data can be collected from sub-micron crystals of a mbrane protein with nearly two orders of magnitude more atoms than the molecules commonly used for powder diffraction. The crystals of photosystem-1…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…
A web application prototype is described, aimed at the generation of synthetic seismograms for user-defined earthquake models. The web application graphical user interface hides the complexity of the underlying computational engine, which…
Amorphous, glass, and glass-ceramic materials practically always include a significant number (more than eight) of crystalline phases, with the contents of the latter ranging from a few wt.% to several hundredths or tenths of wt.%. The…
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…