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Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study

Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the sign...

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Autores principales: Dupraz, Maxime, Beutier, Guillaume, Rodney, David, Mordehai, Dan, Verdier, Marc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4453968/
https://www.ncbi.nlm.nih.gov/pubmed/26089755
http://dx.doi.org/10.1107/S1600576715005324
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author Dupraz, Maxime
Beutier, Guillaume
Rodney, David
Mordehai, Dan
Verdier, Marc
author_facet Dupraz, Maxime
Beutier, Guillaume
Rodney, David
Mordehai, Dan
Verdier, Marc
author_sort Dupraz, Maxime
collection PubMed
description Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and ‘relaxed’ after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal.
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spelling pubmed-44539682015-06-18 Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study Dupraz, Maxime Beutier, Guillaume Rodney, David Mordehai, Dan Verdier, Marc J Appl Crystallogr Research Papers Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and ‘relaxed’ after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal. International Union of Crystallography 2015-04-16 /pmc/articles/PMC4453968/ /pubmed/26089755 http://dx.doi.org/10.1107/S1600576715005324 Text en © Maxime Dupraz et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Dupraz, Maxime
Beutier, Guillaume
Rodney, David
Mordehai, Dan
Verdier, Marc
Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study
title Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study
title_full Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study
title_fullStr Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study
title_full_unstemmed Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study
title_short Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study
title_sort signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent x-ray diffraction patterns: a numerical study
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4453968/
https://www.ncbi.nlm.nih.gov/pubmed/26089755
http://dx.doi.org/10.1107/S1600576715005324
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