Atomic kinetic Monte Carlo modeling of multi-component Fe dilute alloys under irradiation
| Autor: | Boisse, J., Domain, C., Becquart, C.S., De Backer, A., Chiapetto, M., Malerba, L., Caruge, D., Calvin, C., Diop, C.M., Malvagi, F., Trama, J.-C. |
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| Přispěvatelé: | Matériaux et Mécanique des Composants (EDF R&D MMC), EDF R&D (EDF R&D), EDF (EDF)-EDF (EDF), Unité Matériaux et Transformations - UMR 8207 (UMET), Institut National de la Recherche Agronomique (INRA)-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Culham Centre for Fusion Energy (CCFE), Institut de Chimie du CNRS (INC)-Institut National de la Recherche Agronomique (INRA)-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Ecole Nationale Supérieure de Chimie de Lille (ENSCL), Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Institut National de la Recherche Agronomique (INRA) |
| Jazyk: | angličtina |
| Rok vydání: | 2013 |
| Předmět: |
Materials science
Alloy Ab initio Thermodynamics engineering.material Radiation Microstructure 01 natural sciences Crystallographic defect 010305 fluids & plasmas [SPI.MAT]Engineering Sciences [physics]/Materials [SPI]Engineering Sciences [physics] Lattice (order) 0103 physical sciences engineering Irradiation Kinetic Monte Carlo 010306 general physics ComputingMilieux_MISCELLANEOUS |
| Zdroj: | SNA + MC 2013-Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo SNA + MC 2013-Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo, Jan 2013, Paris, France. pp.56-60, ⟨10.1051/snamc/201401311⟩ |
| DOI: | 10.1051/snamc/201401311⟩ |
| Popis: | The ageing of pressure vessel steels under radiation has been correlated with the formation of more or less dilute solute clusters which are investigated in this work using a multiscale approach based on ab initio and atomistic kinetic Monte Carlo (AKMC) simulations. The microstructure evolution of Fe alloys is modeled by AKMC on a lattice, using pair interactions adjusted on DFT calculations. Several substitutional elements (Cu, Ni, Mn, Si, P) and foreign interstitials (C, N) are taken into account to describe the alloy. The point defect created by the irradiation, i.e. the vacancies and self interstitials have a tendency to form clusters. The evolution of these clusters is governed by the migration energy of the individual point defects which is very heavy in terms of computing time due to the large number of AKMC steps required. The structure of all the possible objects that can form is complex and some optimized and accelerated methods will be presented. |
| Databáze: | OpenAIRE |
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