| Full text | |
| Author(s): |
Candela, R.
[1, 2]
;
Gelin, S.
[3, 4]
;
Mousseau, N.
[5, 6]
;
Veiga, R. G. A.
[7]
;
Domain, C.
[8, 2]
;
Perez, M.
[9]
;
Becquart, C. S.
[1, 2]
Total Authors: 7
|
| Affiliation: | [1] Univ Lille, UMR UMET Unite Mat & Transformat 8207, Cent Lille, INRAE, CNRS, F-59000 Lille - France
[2] CNRS, Lab Commun EDF, Etud & Modelisat Microstruct Vieillissement Mat E, Paris - France
[3] Polytech Montreal, Dept Math & Genie Ind, Case Postale 6079, Succursale Ctr Ville, Montreal, PQ H3C 3A7 - Canada
[4] Polytech Montreal, Regrp Quebecois Mat, Case Postale 6079, Succursale Ctr Ville, Montreal, PQ H3C 3A7 - Canada
[5] Univ Montreal, Dept Phys, Case Postale 6128, Succursale Ctr Ville, Montreal, PQ H3C 3J7 - Canada
[6] Univ Montreal, Regrp Quebecois Mat Pointe, Case Postale 6128, Succursale Ctr Ville, Montreal, PQ H3C 3J7 - Canada
[7] Univ Fed ABC, Ctr Engn Modeling & Social Appl Sci CECS, Av Estados 5001, BR-09210580 Santo Andre, SP - Brazil
[8] EDF R&D, Dept Mat & Mecan Composants MMC, F-77818 Les Renardieres, Moret Sur Loing - France
[9] Univ Lyon, MATEIS, INSA Lyon, UMR CNRS 5510, 25 Ave Jean Capelle, F-69621 Villeurbanne - France
Total Affiliations: 9
|
| Document type: | Journal article |
| Source: | JOURNAL OF PHYSICS-CONDENSED MATTER; v. 33, n. 6 FEB 10 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
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 alpha-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. (AU) | |
| FAPESP's process: | 18/23172-5 - Development of empirical potentials for computer simulations of materials |
| Grantee: | Roberto Gomes de Aguiar Veiga |
| Support Opportunities: | Regular Research Grants |