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Modelling dynamical 3D electron diffraction intensities: I. a scattering cluster algorithm [software] Open Access

3D electron diffraction (3D ED) is a powerful technique for crystallographic characterisation of nanometre-sized crystals that are too small for X-ray diffraction. For accurate crystal structure refinement however it is important that the Bragg diffracted intensities are treated dynamically. Bloch wave simulations are often used in 3D ED, but can be computationally expensive for large unit cell crystals due to the large number of diffracted beams. Here we propose an alternative method, the ‘scattering cluster algorithm’ (SCA), that replaces the eigen-decomposition operation in Bloch waves with a simpler matrix multiplication. The underlying principle of SCA is that the intensity of a given Bragg reflection is largely determined by scattering from a cluster of neighbouring diffracted beams. However, the penalty for using matrix multiplication is that the sample must be divided into a series of thin slices and the diffracted beams calculated iteratively, similar to multislice. Therefore, SCA is more suitable for thin specimens. The accuracy and speed of SCA has been demonstrated on tri-isopropyl silane (TIPS) pentacene and rubrene, two exemplar organic materials with large unit cells.

Descriptions

Resource type

Software

Contributors

Creator: Mendis, Budddhika ¹
Contact person: Mendis, Budddhika ¹

¹ Durham University, UK

Funder

Research methods

Other description

Keyword

Dynamical electron diffraction
Bloch waves
Structure matrix
Multislice

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Location

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Cited in

Identifier

ark:/32150/r29g54xh72z
doi:10.15128/r29g54xh72z

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

File Details

Depositor

B.G. Mendis

Date Uploaded

3 August 2023, 15:08:29

Date Modified

4 August 2023, 10:08:08

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File format: zip (ZIP Format)

Mime type: application/zip

File size: 37378

Last modified: 2023:08:03 16:47:33+01:00

Filename: Open source code.zip

Original checksum: 6adca2cc3bf8fcffeaaa4c746c14e309