X-ray focusing by bent crystals: focal positions as predicted by the crystal lens equation and the dynamical diffraction theory

The location of the beam focus when monochromatic X-ray radiation is diffracted by a thin bent crystal is predicted by the `crystal lens equation'. This equation is derived in a general form valid for Bragg and Laue geometries. It has little utility for diffraction in Laue geometry. The focusing effect in the Laue symmetrical case is discussed using concepts of dynamical theory and an extension of the lens equation is proposed. The existence of polychromatic focusing is considered and the feasibility of matching the polychromatic and monochromatic focal positions is discussed.

Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data

Dynamical diffraction effects are usually considered a nuisance for structure analysis from continuous-rotation 3D electron diffraction (3D ED) data like cRED and MicroED. Here we demonstrate that by accounting for these effects during the structure refinement, significantly improved models can be obtained in terms of accuracy and reliability with up to four-fold reduction of the noise level in difference Fourier maps in comparison to the standard structure determination routines that ignore dynamical diffraction. As dynamical diffraction effects break the inversion symmetry of the diffraction, they allow a quick, easy, and reliable determination of the absolute structure of chiral crystals.

New developments including X-ray standing waves in the dynamical Bragg diffraction program of X-ray Server

X-ray Server (https://x-server.gmca.aps.anl.gov) is a collection of programs for online modelling of X-ray diffraction and scattering. The dynamical diffraction program is the second most popular Server program, contributing 34% of total Server usage. It models dynamical X-ray diffraction from strained crystals and multilayers for any Bragg-case geometry including grazing incidence and exit. This paper reports on a revision of equations used by the program, which yields ten times faster calculations in most use cases, on implementing calculations of X-ray standing waves and on adding new options for modelling diffraction from monolayers.

X-ray Laue diffraction by sectioned multilayers. I. Pendellösung effect and rocking curves

Using the Takagi–Taupin equations, X-ray Laue dynamical diffraction in flat and wedge multilayers is theoretically considered. Recurrence relations are obtained that describe Laue diffraction in structures that are inhomogeneous in depth. The influence of sectioned depth, imperfections and non-uniform distribution of the multilayer period on the Pendellösung effect and rocking curves is studied. Numerical simulation of Laue diffraction in multilayer structures W/Si and Mo/Si is carried out. It is shown that the determination of sectioned depths based on the period of the interference fringes of the experimental rocking curves of synchrotron radiation is not always correct.

New possibilities for phase-variation structural diagnostics of multiparametrical monocrystalline systems with defects

Fundamental new features and physical nature of possibilities for purposeful influence of interrelated variations in different experimental conditions on changes of the selectivity of sensitivity of azimuthal dependence of the total integrated intensity dynamical diffraction to various types of defects in single crystals have been determined. As a result, the efficiency of the previously developed phase-variation principles of diagnostics has been improved. The proposed approach enabled us to demonstrate the presence of additional types of defects in the single crystals under study and to determine the defects parameters (sizes and concentrations). It makes it possible to obtain additional sensitivity and informativeness for phase-variation structure multiparametrical non-destructive diagnostics of monocrystalline systems with defects of various types.