Mobility and stability of large vacancy and vacancy–copper clusters in iron: An atomistic kinetic Monte Carlo study

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Mobility and stability of large vacancy and vacancy–copper clusters in iron: An atomistic kinetic Monte Carlo study. / Castin, Nicolas; Pascuet, Maria Ines; Malerba, Lorenzo; Terentyev, Dmitry (Peer reviewer); Bonny, Giovanni (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 429, No. 1-3, 06.2012, p. 315-324.

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@article{c2f030b4b02747ddaf4a21884f017f54,
title = "Mobility and stability of large vacancy and vacancy–copper clusters in iron: An atomistic kinetic Monte Carlo study",
abstract = "The formation of Cu-rich precipitates under irradiation is a major cause for changes in the mechanical response to load of reactor pressure vessel steels. In previous works, it has been shown that the mecha- nism under which precipitation occurs is governed by diffusion of vacancy–copper (VCu) complexes, also in the absence of irradiation. Coarse-grained computer models (such as object kinetic Monte Carlo) aimed at simulating irradiation processes in model alloys or steels should therefore explicitly include the mobil- ity of Cu precipitates, as a consequence of vacancy hops at their surface. For this purpose, in this work we calculate diffusion coefficients and lifetimes for a large variety of VCu complexes. We use an innovative atomistic model, where vacancy migration energies are calculated with little approximations, taking into account all effects of static relaxation and long-range chemical interaction as predicted by an interatomic potential. Our results show that, contrary to what intuition might suggest, saturation in vacancies tend to slow down the transport of Cu atoms.",
keywords = "kinetic Monte Carlo, vacancies, Fe-Cu",
author = "Nicolas Castin and Pascuet, {Maria Ines} and Lorenzo Malerba and Dmitry Terentyev and Giovanni Bonny",
note = "Score = 10",
year = "2012",
month = "6",
doi = "10.1016/j.jnucmat.2012.06.020",
language = "English",
volume = "429",
pages = "315--324",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1-3",

}

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TY - JOUR

T1 - Mobility and stability of large vacancy and vacancy–copper clusters in iron: An atomistic kinetic Monte Carlo study

AU - Castin, Nicolas

AU - Pascuet, Maria Ines

AU - Malerba, Lorenzo

A2 - Terentyev, Dmitry

A2 - Bonny, Giovanni

N1 - Score = 10

PY - 2012/6

Y1 - 2012/6

N2 - The formation of Cu-rich precipitates under irradiation is a major cause for changes in the mechanical response to load of reactor pressure vessel steels. In previous works, it has been shown that the mecha- nism under which precipitation occurs is governed by diffusion of vacancy–copper (VCu) complexes, also in the absence of irradiation. Coarse-grained computer models (such as object kinetic Monte Carlo) aimed at simulating irradiation processes in model alloys or steels should therefore explicitly include the mobil- ity of Cu precipitates, as a consequence of vacancy hops at their surface. For this purpose, in this work we calculate diffusion coefficients and lifetimes for a large variety of VCu complexes. We use an innovative atomistic model, where vacancy migration energies are calculated with little approximations, taking into account all effects of static relaxation and long-range chemical interaction as predicted by an interatomic potential. Our results show that, contrary to what intuition might suggest, saturation in vacancies tend to slow down the transport of Cu atoms.

AB - The formation of Cu-rich precipitates under irradiation is a major cause for changes in the mechanical response to load of reactor pressure vessel steels. In previous works, it has been shown that the mecha- nism under which precipitation occurs is governed by diffusion of vacancy–copper (VCu) complexes, also in the absence of irradiation. Coarse-grained computer models (such as object kinetic Monte Carlo) aimed at simulating irradiation processes in model alloys or steels should therefore explicitly include the mobil- ity of Cu precipitates, as a consequence of vacancy hops at their surface. For this purpose, in this work we calculate diffusion coefficients and lifetimes for a large variety of VCu complexes. We use an innovative atomistic model, where vacancy migration energies are calculated with little approximations, taking into account all effects of static relaxation and long-range chemical interaction as predicted by an interatomic potential. Our results show that, contrary to what intuition might suggest, saturation in vacancies tend to slow down the transport of Cu atoms.

KW - kinetic Monte Carlo

KW - vacancies

KW - Fe-Cu

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_122883

UR - http://knowledgecentre.sckcen.be/so2/bibref/9350

U2 - 10.1016/j.jnucmat.2012.06.020

DO - 10.1016/j.jnucmat.2012.06.020

M3 - Article

VL - 429

SP - 315

EP - 324

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-3

ER -

ID: 86048