• Citer

Copper precipitation in iron: A comparison between metropolis Monte Carlo and lattice kinetic Monte Carlo methods

par Khrushcheva, Q.;Zhurkin, Evgeny ;Malerba, Lorenzo;Becquart, Charlotte S.;Domain, Christophe;Hou, Marc
Référence Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 202, page (68-75)
Publication Publié, 2003-04

Article révisé par les pairs

• Accès en ligne
• Détails
• Contenu
• Statistiques

Résumé :

Several variants are possible in the suite of programs forming multiscale predictive tools to estimate the yield strength increase caused by irradiation in RPV steels. For instance, at the atomic scale, both the Metropolis and the lattice kinetic Monte Carlo methods (MMC and LKMC respectively) allow predicting copper precipitation under irradiation conditions. Since these methods are based on different physical models, the present contribution discusses their consistency on the basis of a realistic case study. A cascade debris in iron containing 0.2% of copper was modelled by molecular dynamics with the DYMOKA code, which is part of the REVE suite. We use this debris as input for both the MMC and the LKMC simulations. Thermal motion and lattice relaxation can be avoided in the MMC, making the model closer to the LKMC (LMMC method). The predictions and the complementarity of the three methods for modelling the same phenomenon are then discussed. © 2002 Elsevier Science B.V. All rights reserved.