Titre :

Carbon diffusion paths and segregation at high-angle tilt grain boundaries in <i>α</i> -Fe studied by using a kinetic activation-relation technique

Auteur(s) :

Restrepo, Oscar A. [Auteur]
Mousseau, Normand [Auteur]
Trochet, Mickaël [Auteur]
El-Mellouhi, Fedwa [Auteur]
Bouhali, Othmane [Auteur]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Titre de la revue :

Physical Review B

Numéro :

97

Date de publication :

2018

Discipline(s) HAL :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

Résumé en anglais : [en]

Carbon diffusion and segregation in iron is fundamental to steel production but is also associated with corrosion. Using the kinetic activation-relaxation technique (k-ART), a kinetic Monte Carlo (KMC) algorithm with an ...
Lire la suite >Carbon diffusion and segregation in iron is fundamental to steel production but is also associated with corrosion. Using the kinetic activation-relaxation technique (k-ART), a kinetic Monte Carlo (KMC) algorithm with an on-the-fly catalog that allows to obtain diffusion properties over large time scales taking into account long-range elastic effects coupled with an EAM force field, we study the motion of a carbon impurity in four Fe systems with high-angle grain boundaries (GB), focusing on the impact of these extended defects on the long-time diffusion of C. Short and long-time stability of the various GBs is first analyzed, which allows us to conclude that the Sigma 3(111)theta = 109.53 degrees < 110 > GB is unstable, with Fe migration barriers of similar to 0.1 eV or less, and C acts as a pinning center. Focusing on three stable GBs, in all cases, these extended defects trap C in energy states lower than found in the crystal. Yet, contrary to general understanding, we show, through simulations extending to 0.1 s, that even tough C diffusion takes place predominantly in the GB, it is not necessarily faster than in the bulk and can even be slower by one to two orders of magnitude depending on the GB type. Analysis of the energy landscape provided by k-ART also shows that the free cavity volume around the impurity is not a strong predictor of diffusion barrier height. Overall, results show rather complex diffusion kinetics intimately dependent on the local environment.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Métallurgie Physique et Génie des Matériaux

Date de dépôt :

2019-05-16T17:22:02Z
2021-06-17T15:18:24Z
2023-12-19T16:40:27Z