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November 2022 issue
Cover illustration: In this issue, Carlsen et al. [Acta Cryst. (2022), A78, 482–490] develop a framework for simulating dark-field X-ray microscopy images of near-perfect single crystals using coherent wavefront propagation and an FFT-based algorithm for the solution of the Takagi–Taupin equations. The simulations highlight the roles of aberrations in the optical components and the energy bandwidth on the quality of the measured images. The cover image shows the difference between a simulation of a stacking fault in a diamond single crystal assuming ideal optical components (left) and a measured image (right).
foundations
research papers
A novel method is presented of simulating dynamic diffraction in distorted crystals using a fast Fourier transform based beam propagation approach.
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The novel SM,|ρ| phasing algorithm has been adapted to the determination of anomalous scattering substructures from single-wavelength anomalous diffraction (SAD) data of protein crystals and successfully tested on data sets mostly retrieved from the Protein Data Bank.
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The simulation of a dark-field X-ray microscopy experiment using wavefront propagation techniques and numerical integration of the Takagi–Taupin equations is shown. The approach is validated by comparing with measurements of a near-perfect diamond crystal containing a single stacking-fault defect.
Given two three-dimensional lattices oriented so that they share a three-dimensional sublattice, a method for determining planes with high densities of coinciding lattice nodes is presented. The densest planes are determined for coinciding cubic lattices.
The simplest (lowest transitivity) piecewise-linear tangles of extended nθ graphs, including 1-, 2- and 3-periodic linked tangles, are presented.
Pseudosymmetric operations in R3 crystals and their role in generating ambiguous electron diffraction patterns are discussed.
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