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Extending cluster dynamics to concentrated and disordered alloys / F. Berthier in Acta materialia, Vol. 58 N° 7 (Avril 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 7 (Avril 2010) . - pp. 2387–2398 Titre : Extending cluster dynamics to concentrated and disordered alloys : The linear-chain case Type de document : texte imprimé Auteurs : F. Berthier, Auteur ; I. Braems, Auteur ; E. Maras, Auteur Année de publication : 2011 Article en page(s) : pp. 2387–2398 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Cluster  dynamics  Kinetic  Monte  Carlo  simulations  Linear  chain  Local  order  Nanowires Résumé : Cluster dynamics is often used in the multi-scale procedure to link atomistic and macroscopic approaches, in particular when modelling precipitation processes. To extend its use to concentrated alloys, it is necessary to take into account accurately the exclusion zones and their overlap. By investigating the one-dimensional case, one obtains an exact formula for these zones, and its generalization to higher dimensions is proposed. By integrating cluster fragmentation/coagulation processes into cluster dynamics equations, a perfect agreement between atomistic simulations (Kinetic Monte Carlo) and cluster dynamics is reached on the whole range of concentrations for kinetics which govern microstructure in one dimension. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409008714 [article] Extending cluster dynamics to concentrated and disordered alloys : The linear-chain case [texte imprimé] / F. Berthier, Auteur ; I. Braems, Auteur ; E. Maras, Auteur . - 2011 . - pp. 2387–2398. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 7 (Avril 2010) . - pp. 2387–2398 Mots-clés : Cluster  dynamics  Kinetic  Monte  Carlo  simulations  Linear  chain  Local  order  Nanowires Résumé : Cluster dynamics is often used in the multi-scale procedure to link atomistic and macroscopic approaches, in particular when modelling precipitation processes. To extend its use to concentrated alloys, it is necessary to take into account accurately the exclusion zones and their overlap. By investigating the one-dimensional case, one obtains an exact formula for these zones, and its generalization to higher dimensions is proposed. By integrating cluster fragmentation/coagulation processes into cluster dynamics equations, a perfect agreement between atomistic simulations (Kinetic Monte Carlo) and cluster dynamics is reached on the whole range of concentrations for kinetics which govern microstructure in one dimension. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409008714