Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 30, Issue 33, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aad25d
Keywords
dislocation loop; molecular dynamics; irradiation; BCC steels; off-lattice kinetic Monte-Carlo; DFT
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Funding
- European project PER-FORM60
- SOTERIA [661913]
- MAI-sn (Materials Ageing Institute-Scientific Network)
- FAPESP [2014/10294-4]
- CAPES/COFECUB [770/13]
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- PRACE [2016153636]
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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.
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