Interaction between interstitial carbon atoms and a ½ 〈1 1 1〉 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2018

Interaction between interstitial carbon atoms and a ½ 〈1 1 1〉 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study

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C Candela
  • Fonction : Auteur
R Veiga
  • Fonction : Auteur
C. Domain
C Becquart
  • Fonction : Auteur

Résumé

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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Dates et versions

hal-01856251 , version 1 (10-08-2018)

Identifiants

Citer

C Candela, N. Mousseau, R Veiga, C. Domain, C Becquart. Interaction between interstitial carbon atoms and a ½ 〈1 1 1〉 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study. Journal of Physics: Condensed Matter, 2018, 30 (33), ⟨10.1088/1361-648X/aad25d⟩. ⟨hal-01856251⟩
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