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Modelling dynamical 3D electron diffraction intensities

Modelling dynamical 3D electron diffraction intensities: II. role of inelastic scattering [software] Open Access

The strong interaction of high energy electrons with a crystal results in both dynamical elastic diffraction as well as inelastic scattering, particularly phonon and plasmon excitation, which have relatively large cross-sections. For accurate crystal structure refinement it is therefore important to uncover the role of inelastic scattering on the Bragg beam intensities. Here a combined Bloch wave-Monte Carlo method is used to simulate phonon and plasmon scattering in crystals. The simulated thermal and plasmon diffuse scattering are consistent with experiment. Furthermore, the simulations also confirm the empirical observation of larger Bragg beam intensities relative to the unscattered beam with increasing energy loss in the low loss regime. It is proposed that the random azimuthal scattering angle during inelastic events gives rise to a precession-type effect, where part of the unscattered beam intensity is transferred to the inner Bragg reflections. The precession effect can be quite large (e.g. 25% change in relative intensities) and could therefore be an important artefact in 3D electron crystallography.

Descriptions

Resource type
Software
Contributors
Creator: Mendis, Budddhika 1
Contact person: Mendis, Budddhika 1
1 Durham University, UK
Funder
Research methods
Other description
Keyword
Inelastic diffuse scattering
Phonons
Plasmons
Bloch waves
Precession electron diffraction.
Subject
Location
Language
Cited in
Identifier
ark:/32150/r2x920fw895
doi:10.15128/r2x920fw895
Rights
Creative Commons Attribution 4.0 International (CC BY)

Publisher
Durham University
Date Created

File Details

Depositor
B.G. Mendis
Date Uploaded
Date Modified
4 August 2023, 10:08:36
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Characterization
File format: zip (ZIP Format)
Mime type: application/zip
File size: 14446
Last modified: 2023:08:03 16:49:36+01:00
Filename: Open source code.zip
Original checksum: e6769573a73f54668d0c3f98ad9e7f4b
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User N. Syrotiuk has updated Modelling dynamical 3D electron diffraction intensities: II. role of inelastic scattering [software] about 1 year ago
User N. Syrotiuk has updated Modelling dynamical 3D electron diffraction intensities: II. role of inelastic scattering [software] about 1 year ago
User B.G. Mendis has updated Code for "Modelling dynamical 3D electron diffraction intensities: II. role of inelastic scattering" about 1 year ago
User B.G. Mendis has updated Code for "Modelling dynamical 3D electron diffraction intensities: II. role of inelastic scattering" about 1 year ago
User B.G. Mendis has updated Code for "Modelling dynamical 3D electron diffraction intensities: II. role of inelastic scattering" about 1 year ago
User B.G. Mendis has deposited Open source code.zip about 1 year ago