Accurate dynamical simulation of continuous precession electron diffraction tomography

Abstract

Continuous precession rotation electron diffraction (cPEDT) is a novel method combining continuous goniometer rotation and precession of the incident beam to enhance three-dimensional electron diffraction (3D ED) data completeness and collection efficiency. However, cPEDT remains computationally prohibitive for dynamical refinement due to its intrinsic reciprocal-space oversampling. Herein, we present a MATLAB-based framework implementing golden-ratio shift orientation sampling, achieving convergence within 512 Bloch wave calculations per frame, which is a tenfold reduction compared with conventional protocols. Systematic benchmarking across different 3D ED methods reveals cPEDT's superior robustness with respect to crystal misorientations and self-consistency for intensity integration for kinematical treatment. This article also validates the thickness-inversion theorem, enabling enantiomorph assignment through thickness reversal (t → −t), and the impact of unobserved high-resolution reflections is evaluated to be negligible. Verified by eight representative structures, this work establishes cPEDT's robustness and potential feasibility for dynamical refinement applications.