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Modeling homogeneous precipitation with an event-based Monte Carlo method / T. Jourdan in Acta materialia, Vol. 58 N° 9 (Mai 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 9 (Mai 2010) . - pp. 3295–3302 Titre : Modeling homogeneous precipitation with an event-based Monte Carlo method : Application to the case of Fe–Cu Type de document : texte imprimé Auteurs : T. Jourdan, Auteur ; J.-L. Bocquet, Auteur ; F. Soisson, Auteur Année de publication : 2011 Article en page(s) : pp. 3295–3302 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Precipitation  Kinetics  Modelling  Monte  Carlo  techniques Résumé : A precipitation model for an event-based kinetic Monte Carlo (EKMC) method is presented. It is based on atomic-scale computations of the emission and absorption rates of monomers by clusters. Clusters are considered as single objects that emit monomers close to them, at higher rates than predicted by the mean field cluster dynamics method. We show that a law based on continuous diffusion equation can be used to account for absorption, provided the reaction distances between clusters are accurately computed. The model is shown to reproduce quantitatively results obtained by atomistic kinetic Monte Carlo methods when only monomers are mobile. The kinetics obtained by EKMC is faster than the one given by cluster dynamics, which highlights the limits of such a mean-field method, especially at high solute concentrations. When applied to the precipitation of Cu in Fe, which involves the mobility of clusters, the EKMC model shows good agreement with experimental results. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645410000893 [article] Modeling homogeneous precipitation with an event-based Monte Carlo method : Application to the case of Fe–Cu [texte imprimé] / T. Jourdan, Auteur ; J.-L. Bocquet, Auteur ; F. Soisson, Auteur . - 2011 . - pp. 3295–3302. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 9 (Mai 2010) . - pp. 3295–3302 Mots-clés : Precipitation  Kinetics  Modelling  Monte  Carlo  techniques Résumé : A precipitation model for an event-based kinetic Monte Carlo (EKMC) method is presented. It is based on atomic-scale computations of the emission and absorption rates of monomers by clusters. Clusters are considered as single objects that emit monomers close to them, at higher rates than predicted by the mean field cluster dynamics method. We show that a law based on continuous diffusion equation can be used to account for absorption, provided the reaction distances between clusters are accurately computed. The model is shown to reproduce quantitatively results obtained by atomistic kinetic Monte Carlo methods when only monomers are mobile. The kinetics obtained by EKMC is faster than the one given by cluster dynamics, which highlights the limits of such a mean-field method, especially at high solute concentrations. When applied to the precipitation of Cu in Fe, which involves the mobility of clusters, the EKMC model shows good agreement with experimental results. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645410000893