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

Autor(es)

Candela, R. ^{[1, 2]} ; Mousseau, N. ^{[3, 4]} ; Veiga, R. G. A. ^[5] ; Domain, C. ^{[2, 6]} ; Becquart, C. S. ^{[1, 2]}

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF PHYSICS-CONDENSED MATTER; v. 30, n. 33 AUG 22 2018.
• Citações Web of Science: 0

Resumo

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)

• Processo FAPESP: 14/10294-4 - Modelagem computacional multiescala da evolução microestrutural e da plasticidade em ligas metálicas
• Beneficiário: Roberto Gomes de Aguiar Veiga
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores