Copper precipatation in iron: a comparison between Metropolis Monte Carlo and Lattice Kinetic Monte Carlo Methods

Olga Khrushcheva; Evgeni E. Zhurkin; Lorenzo Malerba; Charlotte S. Becquart; Christophe Domain; Hou Marc

Copper precipatation in iron: a comparison between Metropolis Monte Carlo and Lattice Kinetic Monte Carlo Methods

Olga Khrushcheva, Evgeni E. Zhurkin, Lorenzo Malerba, Charlotte S. Becquart, Christophe Domain, Hou Marc

Research output › peer-review

Abstract

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.

Original language	English
Pages (from-to)	68-75
Number of pages	8
Journal	Nuclear Instruments and Methods B
Volume	202
State	Published - Apr 2003

Cite this

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title = "Copper precipatation in iron: a comparison between Metropolis Monte Carlo and Lattice Kinetic Monte Carlo Methods",

abstract = "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.",

keywords = "Monte Carlo, computer simulation, copper precipitation",

author = "Olga Khrushcheva and Zhurkin, {Evgeni E.} and Lorenzo Malerba and Becquart, {Charlotte S.} and Christophe Domain and Hou Marc",

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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

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M3 - Article

VL - 202

SP - 68

EP - 75

JO - Nuclear Instruments and Methods B

JF - Nuclear Instruments and Methods B

ER -