Investigating the kinetics of the formation of a C Cottrell atmosphere around a screw dislocation in bcc iron: a mixed-lattice atomistic kinetic Monte-Carlo analysis.

Autor: Candela R; Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207-UMET-Unité Matériaux et Transformations, F-59000 Lille, France.; Laboratoire commun EDF-CNRS Etude et Modélisation des Microstructures pour le Vieillissement des, Matériaux (EM2VM), France., Gelin S; Département de Mathématiques et de Génie Industriel and Regroupement Québécois sur les Matériaux de Pointe, Polytechnique Montréal, Case Postale 6079, Succursale Centre-Ville, Montreal (QC) H3C 3A7, Canada., Mousseau N; Département de Physique and Regroupement Québécois sur les Matériaux de Pointe, Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montreal (QC) H3C 3J7, Canada., Veiga RGA; Universidade Federal do ABC, Center for Engineering, Modeling, and Social Applied Sciences (CECS), Av dos Estados, 5001, Santa Terezinha, CEP 09210-580, Santo André/SP, Brazil., Domain C; Laboratoire commun EDF-CNRS Etude et Modélisation des Microstructures pour le Vieillissement des, Matériaux (EM2VM), France.; EDF-R&D, Département Matériaux et Mécanique des Composants (MMC), Les Renardières, F-77818, Moret sur Loing Cedex, France., Perez M; Université de Lyon, INSA-Lyon, MATEIS, UMR CNRS 5510, 25 Avenue Jean Capelle, F-69621, Villeurbanne, France., Becquart CS; Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207-UMET-Unité Matériaux et Transformations, F-59000 Lille, France.; Laboratoire commun EDF-CNRS Etude et Modélisation des Microstructures pour le Vieillissement des, Matériaux (EM2VM), France.
Jazyk: angličtina
Zdroj: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2021 Feb 10; Vol. 33 (6), pp. 065704.
DOI: 10.1088/1361-648X/abc6c3
Abstrakt: We present a mixed-lattice atomistic kinetic Monte-Carlo algorithm (MLKMC) that integrates a rigid-lattice AKMC approach with the kinetic activation-relaxation technique (k-ART), an off-lattice/self-learning AKMC. This approach opens the door to study large and complex systems adapting the cost of identification and evaluation of transition states to the local environment. To demonstrate its capacity, MLKMC is applied to the problem of the formation of a C Cottrell atmosphere decorating a screw dislocation in α-Fe. For this system, transitions that occur near the dislocation core are searched by k-ART, while transitions occurring far from the dislocation are computed before the simulation starts using the rigid-lattice AKMC. This combination of the precision of k-ART and the speed of the rigid-lattice makes it possible to follow the onset of the C Cottrell atmosphere and to identify interesting mechanisms associated with its formation.
Databáze: MEDLINE
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