TY - JOUR
T1 - Copper precipatation in iron: a comparison between Metropolis Monte Carlo and Lattice Kinetic Monte Carlo Methods
AU - Khrushcheva, Olga
AU - Zhurkin, Evgeni E.
AU - Malerba, Lorenzo
AU - Becquart, Charlotte S.
AU - Domain, Christophe
AU - Marc, Hou
N1 - Score=10
PY - 2003/4
Y1 - 2003/4
N2 - 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 the atomic scale, both the Metroplois 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 percent 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). This predicitons and the complementarity of the three methods for modelling the same phenomenon are then discussed.
AB - 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 the atomic scale, both the Metroplois 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 percent 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). This predicitons and the complementarity of the three methods for modelling the same phenomenon are then discussed.
KW - Monte Carlo
KW - computer simulation
KW - copper precipitation
UR - https://ecm.sckcen.be/OTCS/llisapi.dll?func=ll&objaction=overview&objid=34439052
M3 - Article
VL - 202
SP - 68
EP - 75
JO - Nuclear Instruments and Methods B
JF - Nuclear Instruments and Methods B
ER -