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Simulation of Bragg coherent diffraction imaging

Simulation of Bragg coherent diffraction imaging
Simulation of Bragg coherent diffraction imaging
The arrangement of atoms within a crystal and information on deviations from the ideal lattice is encoded in the diffraction pattern obtained from an appropriately conducted Bragg coherent diffraction imaging (BCDI) experiment. A foreknowledge of how specific displacements of atoms within the unit cell alter the BCDI diffraction pattern and the subsequent real-space image is often useful for interpretation and can provide valuable insight for materials design. Here we report on an atomistic approach to efficiently simulate BCDI diffraction patterns by factorising and eliminating certain redundancies in the conventional approach. Our method is able to reduce the computation time by several orders of magnitude without compromising the recovered phase information and therefore enables feasible atomistic simulations on nanoscale crystals with arbitrary lattice distortions.
synchrotron radiation, x-ray imaging, x-ray microscopy
Mohamed, Ahmed, Hussein Mokhtar Hussein
f894fae3-5337-4364-a75d-02c35a3db64d
Serban, David, Alexandru
2206233e-d1ab-4f6a-9d03-989884b529fa
Newton, Marcus
fac92cce-a9f3-46cd-9f58-c810f7b49c7e
Mohamed, Ahmed, Hussein Mokhtar Hussein
f894fae3-5337-4364-a75d-02c35a3db64d
Serban, David, Alexandru
2206233e-d1ab-4f6a-9d03-989884b529fa
Newton, Marcus
fac92cce-a9f3-46cd-9f58-c810f7b49c7e

Mohamed, Ahmed, Hussein Mokhtar Hussein, Serban, David, Alexandru and Newton, Marcus (2022) Simulation of Bragg coherent diffraction imaging. Journal of Physics Communications, 6 (5), [055003]. (doi:10.1088/2399-6528/ac6ab0).

Record type: Article

Abstract

The arrangement of atoms within a crystal and information on deviations from the ideal lattice is encoded in the diffraction pattern obtained from an appropriately conducted Bragg coherent diffraction imaging (BCDI) experiment. A foreknowledge of how specific displacements of atoms within the unit cell alter the BCDI diffraction pattern and the subsequent real-space image is often useful for interpretation and can provide valuable insight for materials design. Here we report on an atomistic approach to efficiently simulate BCDI diffraction patterns by factorising and eliminating certain redundancies in the conventional approach. Our method is able to reduce the computation time by several orders of magnitude without compromising the recovered phase information and therefore enables feasible atomistic simulations on nanoscale crystals with arbitrary lattice distortions.

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Accepted/In Press date: 26 April 2022
Published date: 9 May 2022
Keywords: synchrotron radiation, x-ray imaging, x-ray microscopy

Identifiers

Local EPrints ID: 457361
URI: http://eprints.soton.ac.uk/id/eprint/457361
PURE UUID: 9ebd6433-0b99-42fe-a2d0-429a831fd4c9
ORCID for David, Alexandru Serban: ORCID iD orcid.org/0000-0003-4335-4522
ORCID for Marcus Newton: ORCID iD orcid.org/0000-0002-4062-2117

Catalogue record

Date deposited: 01 Jun 2022 16:46
Last modified: 02 Jun 2022 02:00

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Contributors

Author: Ahmed, Hussein Mokhtar Hussein Mohamed
Author: David, Alexandru Serban ORCID iD
Author: Marcus Newton ORCID iD

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