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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Interaction between interstitial carbon atoms and a 1/2 < 111 > self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study

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Candela, R. [1, 2] ; Mousseau, N. [3, 4] ; Veiga, R. G. A. [5] ; Domain, C. [2, 6] ; Becquart, C. S. [1, 2]
Total Authors: 5
[1] Univ Lille, CNRS, INRA, ENSCL, UMET, Unite Mat & Transformat, UMR 8207, F-59000 Lille - France
[2] CNRS, Lab Commun EDF, EM2VM, Paris - France
[3] Univ Montreal, Dept Phys, Succursale Ctr Ville, Case Postale 6128, Montreal, PQ H3C 3J7 - Canada
[4] Univ Montreal, Regroupement Quebecois Mat Pointe, Succursale Ctr Ville, Case Postale 6128, Montreal, PQ H3C 3J7 - Canada
[5] Univ Fed ABC, Ctr Engn Modeling & Social Appl Sci CECS, Av Estados 5001, BR-09210580 Santo Andre, SP - Brazil
[6] EDF R&D, Dept Mat & Mecan Composants MMC, F-77818 Les Renardieres, Moret Sur Loing - France
Total Affiliations: 6
Document type: Journal article
Source: JOURNAL OF PHYSICS-CONDENSED MATTER; v. 30, n. 33 AUG 22 2018.
Web of Science Citations: 0

A static and kinetic study of the interaction between a 19 1/2(111) self-interstitial atoms loop and C atoms in body-centred cubic iron is presented in this work. An empirical potential matching the density functional theory calculations is used to study the static properties of the system. The usual kinetic Monte-Carlo (KMC) on-lattice restriction is not valid when the material is highly distorted, especially in the presence of a dislocation loop. Therefore, the dynamics of the system are investigated using both molecular dynamics simulations and k-ART, a self-learning/off-lattice atomic kinetic Monte-Carlo. The presented work is thus a full study of the C-loop and the C2-loop systems. A good agreement is observed between the statics and the kinetics (e.g. the discovery of a zone of stability of the C atom around the Fe cluster where the C can almost freely move), even though the kinetics show some unexpected behaviours of the studied systems. The pinning time of the loop induced by the C atoms is also estimated. (AU)

FAPESP's process: 14/10294-4 - Multiscale computational modeling of the microstructural evolution and plasticity in metallic alloys
Grantee:Roberto Gomes de Aguiar Veiga
Support type: Research Grants - Young Investigators Grants