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

O. Khrushcheva; E. E. Zhurkin; L. Malerba; C. S. Becquart; Christophe Domain; M. Hou

doi:10.1016/S0168-583X(02)01830-X

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

O. Khrushcheva, E. E. Zhurkin, L. Malerba, C. S. Becquart, Christophe Domain, M. Hou

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 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.

Original language	English
Title of host publication	6th International Conference on Computer Simulation of Radiation Effects in Solids
Publisher	Elsevier B.V.
Pages	68-75
Number of pages	8
Volume	202
DOIs	https://doi.org/10.1016/S0168-583X(02)01830-X
State	Published - Apr 2003
Event	2002 - COSIRES: Computer Simulation of Radiation Effects in Solids - Dresden Duration: 23 Jun 2002 → 27 Jun 2002

Publication series

Name	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Publisher	Elsevier
ISSN (Print)	0168-583X

Conference

Conference	2002 - COSIRES
Abbreviated title	COSIRES 2002
Country/Territory	Germany
City	Dresden
Period	2002-06-23 → 2002-06-27

ASJC Scopus subject areas

Nuclear and High Energy Physics
Instrumentation

Access to Document

10.1016/S0168-583X(02)01830-XLicense: Unspecified

Cite this

Khrushcheva, O., Zhurkin, E. E., Malerba, L., Becquart, C. S., Domain, C., & Hou, M. (2003). Copper precipitation in iron: A comparison between metropolis Monte Carlo and lattice kinetic Monte Carlo methods. In 6th International Conference on Computer Simulation of Radiation Effects in Solids (Vol. 202, pp. 68-75). (Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms). Elsevier B.V.. https://doi.org/10.1016/S0168-583X(02)01830-X

Khrushcheva, O. ; Zhurkin, E. E. ; Malerba, L. et al. / Copper precipitation in iron : A comparison between metropolis Monte Carlo and lattice kinetic Monte Carlo methods. 6th International Conference on Computer Simulation of Radiation Effects in Solids. Vol. 202 Elsevier B.V., 2003. pp. 68-75 (Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms).

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title = "Copper precipitation 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 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.",

keywords = "Kinetic Monte Carlo, Metropolis, Precipitation, Radiation damage, Computer simulation, Copper precipitation",

author = "O. Khrushcheva and Zhurkin, {E. E.} and L. Malerba and Becquart, {C. S.} and Christophe Domain and M. Hou",

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Khrushcheva, O, Zhurkin, EE, Malerba, L, Becquart, CS, Domain, C & Hou, M 2003, Copper precipitation in iron: A comparison between metropolis Monte Carlo and lattice kinetic Monte Carlo methods. in 6th International Conference on Computer Simulation of Radiation Effects in Solids. vol. 202, Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Elsevier B.V., pp. 68-75, 2002 - COSIRES, Dresden, Saxony, Germany, 2002-06-23. https://doi.org/10.1016/S0168-583X(02)01830-X

Copper precipitation in iron: A comparison between metropolis Monte Carlo and lattice kinetic Monte Carlo methods. / Khrushcheva, O.; Zhurkin, E. E.; Malerba, L. et al.
6th International Conference on Computer Simulation of Radiation Effects in Solids. Vol. 202 Elsevier B.V., 2003. p. 68-75 (Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms).

Research output › peer-review

TY - GEN

T1 - Copper precipitation in iron

T2 - 2002 - COSIRES

AU - Khrushcheva, O.

AU - Zhurkin, E. E.

AU - Malerba, L.

AU - Becquart, C. S.

AU - Domain, Christophe

AU - Hou, M.

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 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.

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 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.

KW - Kinetic Monte Carlo

KW - Metropolis

KW - Precipitation

KW - Radiation damage

KW - Computer simulation

KW - Copper precipitation

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M3 - In-proceedings paper

VL - 202

T3 - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

SP - 68

EP - 75

BT - 6th International Conference on Computer Simulation of Radiation Effects in Solids

PB - Elsevier B.V.

Y2 - 23 June 2002 through 27 June 2002

ER -

Khrushcheva O, Zhurkin EE, Malerba L, Becquart CS, Domain C, Hou M. Copper precipitation in iron: A comparison between metropolis Monte Carlo and lattice kinetic Monte Carlo methods. In 6th International Conference on Computer Simulation of Radiation Effects in Solids. Vol. 202. Elsevier B.V. 2003. p. 68-75. (Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms). doi: 10.1016/S0168-583X(02)01830-X