On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy

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On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy. / Bonny, Giovanni; Castin, Nicolas; Bullens, Julien; Bakaev, Alexander; Klaver, Peter; Terentyev, Dmitry; Jansson, Ville (Peer reviewer).

In: Journal of Physics: Condensed Matter, Vol. 25, No. 31, 10.07.2013, p. 1-12.

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@article{9706f3b5d7c64e2483d0e497e950dcbd,
title = "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy",
abstract = "Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1–2 at.{\%}. The obtained results imply that W acts as an efficient ‘breaker’ of small migrating vacancy clusters and therefore short-term annealing process of cascades is modified by the presence of W.",
keywords = "reduced activation steels, vacancy mobility, multi-scale modelling",
author = "Giovanni Bonny and Nicolas Castin and Julien Bullens and Alexander Bakaev and Peter Klaver and Dmitry Terentyev and Ville Jansson",
note = "Score = 10",
year = "2013",
month = "7",
day = "10",
doi = "10.1088/0953-8984/25/31/315401",
language = "English",
volume = "25",
pages = "1--12",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP - IOP Publishing",
number = "31",

}

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TY - JOUR

T1 - On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy

AU - Bonny, Giovanni

AU - Castin, Nicolas

AU - Bullens, Julien

AU - Bakaev, Alexander

AU - Klaver, Peter

AU - Terentyev, Dmitry

A2 - Jansson, Ville

N1 - Score = 10

PY - 2013/7/10

Y1 - 2013/7/10

N2 - Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1–2 at.%. The obtained results imply that W acts as an efficient ‘breaker’ of small migrating vacancy clusters and therefore short-term annealing process of cascades is modified by the presence of W.

AB - Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1–2 at.%. The obtained results imply that W acts as an efficient ‘breaker’ of small migrating vacancy clusters and therefore short-term annealing process of cascades is modified by the presence of W.

KW - reduced activation steels

KW - vacancy mobility

KW - multi-scale modelling

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_136503

UR - http://knowledgecentre.sckcen.be/so2/bibref/11743

U2 - 10.1088/0953-8984/25/31/315401

DO - 10.1088/0953-8984/25/31/315401

M3 - Article

VL - 25

SP - 1

EP - 12

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 31

ER -

ID: 164820