Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases

Autor: Dimitri Chauraud, Zhuocheng Xie, Sandra Korte-Kerzel, Erik Bitzek, Julien Guénolé
Přispěvatelé: Institute of Physical Metallurgy and Metal Physics [RWTH Aachen University], Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Laboratoire d'Etude des Microstructures et de Mécanique des Matériaux (LEM3), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)-Arts et Métiers Sciences et Technologies, HESAM Université (HESAM)-HESAM Université (HESAM), Labex DAMAS, Université de Lorraine (UL)
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Materials science
FOS: Physical sciences
02 engineering and technology
Crystal structure
Laves phase
01 natural sciences
Crystal
[PHYS.MECA.MEMA]Physics [physics]/Mechanics [physics]/Mechanics of materials [physics.class-ph]
ddc:670
Phase (matter)
0103 physical sciences
General Materials Science
010302 applied physics
Condensed Matter - Materials Science
Condensed matter physics
Mechanical Engineering
Materials Science (cond-mat.mtrl-sci)
[PHYS.MECA.MSMECA]Physics [physics]/Mechanics [physics]/Materials and structures in mechanics [physics.class-ph]
021001 nanoscience & nanotechnology
Condensed Matter Physics
3. Good health
Deformation mechanism
Mechanics of Materials
Lattice defects
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
0210 nano-technology
ddc:600
Zdroj: Journal of Materials Research
Journal of Materials Research, Cambridge University Press (CUP), 2021, ⟨10.1557/s43578-021-00237-y⟩
Journal of materials research : JMR 36, 2010-2024 (2021). doi:10.1557/s43578-021-00237-y
ISSN: 0884-2914
DOI: 10.1557/s43578-021-00237-y⟩
Popis: The identification of defects in crystal structures is crucial for the analysis of atomistic simulations. Many methods to characterize defects that are based on the classification of local atomic arrangement are available for simple crystalline structures. However, there is currently no method to identify both, the crystal structures and internal defects of topologically close-packed (TCP) phases such as Laves phases. We propose a new method, Laves phase Crystal Analysis (LaCA), to characterize the atomic arrangement in Laves crystals by interweaving existing structural analysis algorithms. The new method can identify the polytypes C14 and C15 of Laves phases, typical crystallographic defects in these phases, and common deformation mechanisms such as synchroshear and non-basal dislocations. Defects in the C36 Laves phase are detectable through deviations from the periodic arrangement of the C14 and C15 structures that make up this phase. LaCA is robust and extendable to other TCP phases.
Comment: 24 pages, 8 figures, 1 table, supplementary material
Databáze: OpenAIRE
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