Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations.

ABSTRACT: Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micrometre size, as well as its better sensitivity to light elements. Currently, data are often processed with software written for X-ray diffraction, using the kinematic theory of diffraction to generate model intensities - despite the inherent differences in diffraction processes in ED. Here, dynamical Bloch-wave simulations are used to model continuous-rotation electron diffraction data, collected with a fine angular resolution (crystal orientations of ∼0.1°). This fine-sliced data allows a re-examination of the corrections applied to ED data. A new method is proposed for optimizing crystal orientation, and the angular range of

SUBMITTER: Cleverley A 

PROVIDER: S-EPMC9812222 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature