Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops

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Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops. / Bonny, Giovanni; Bakaev, Alexander; Terentyev, Dmitry; Zhurkin, Evgeni E.; Posselt, M.

In: Journal of Nuclear Materials, Vol. 498, No. 01, 01.01.2018, p. 430-437.

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Bonny, Giovanni ; Bakaev, Alexander ; Terentyev, Dmitry ; Zhurkin, Evgeni E. ; Posselt, M. / Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops. In: Journal of Nuclear Materials. 2018 ; Vol. 498, No. 01. pp. 430-437.

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@article{270992a088224dfab5a80dd0b2aac01c,
title = "Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops",
abstract = "The exact nature of the radiation defects causing hardening in reactor structural steels consists of several components that are not yet clearly determined. While generally, the hardening is attributed to dislocation loops, voids and secondary phases (radiation-induced precipitates), recent advanced experimental and computational studies point to the importance of solute-rich clusters (SRCs). Depending on the exact composition of the steel, SRCs may contain Mn, Ni and Cu (e.g. in reactor pressure vessel steels) or Ni, Cr, Si, Mn (e.g. in high-chromium steels for generation IV and fusion applications). One of the hypotheses currently implied to explain their formation is the process of radiation-induced diffusion and segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between SRCs and loops becomes somewhat blurred. In this work, we perform an atomistic study to investigate the enrichment of loops by Ni and Cr solutes and their interaction with an edge dislocation. The dislocation loops decorated with Ni and Cr solutes are obtained by Monte Carlo simulations, while the effect of solute segregation on the loop's strength and interaction mechanism is then addressed by large scale molecular dynamics simulations. The synergy of the Cr-Ni interaction and their competition to occupy positions in the dislocation loop core are specifically clarified.",
keywords = "Iron, Ferritic steel, Precipitation, Dislocation, Molecular dynamics",
author = "Giovanni Bonny and Alexander Bakaev and Dmitry Terentyev and Zhurkin, {Evgeni E.} and M. Posselt",
note = "Score=10",
year = "2018",
month = jan,
day = "1",
doi = "10.1016/j.jnucmat.2017.11.016",
language = "English",
volume = "498",
pages = "430--437",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "01",

}

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TY - JOUR

T1 - Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops

AU - Bonny, Giovanni

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - Zhurkin, Evgeni E.

AU - Posselt, M.

N1 - Score=10

PY - 2018/1/1

Y1 - 2018/1/1

N2 - The exact nature of the radiation defects causing hardening in reactor structural steels consists of several components that are not yet clearly determined. While generally, the hardening is attributed to dislocation loops, voids and secondary phases (radiation-induced precipitates), recent advanced experimental and computational studies point to the importance of solute-rich clusters (SRCs). Depending on the exact composition of the steel, SRCs may contain Mn, Ni and Cu (e.g. in reactor pressure vessel steels) or Ni, Cr, Si, Mn (e.g. in high-chromium steels for generation IV and fusion applications). One of the hypotheses currently implied to explain their formation is the process of radiation-induced diffusion and segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between SRCs and loops becomes somewhat blurred. In this work, we perform an atomistic study to investigate the enrichment of loops by Ni and Cr solutes and their interaction with an edge dislocation. The dislocation loops decorated with Ni and Cr solutes are obtained by Monte Carlo simulations, while the effect of solute segregation on the loop's strength and interaction mechanism is then addressed by large scale molecular dynamics simulations. The synergy of the Cr-Ni interaction and their competition to occupy positions in the dislocation loop core are specifically clarified.

AB - The exact nature of the radiation defects causing hardening in reactor structural steels consists of several components that are not yet clearly determined. While generally, the hardening is attributed to dislocation loops, voids and secondary phases (radiation-induced precipitates), recent advanced experimental and computational studies point to the importance of solute-rich clusters (SRCs). Depending on the exact composition of the steel, SRCs may contain Mn, Ni and Cu (e.g. in reactor pressure vessel steels) or Ni, Cr, Si, Mn (e.g. in high-chromium steels for generation IV and fusion applications). One of the hypotheses currently implied to explain their formation is the process of radiation-induced diffusion and segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between SRCs and loops becomes somewhat blurred. In this work, we perform an atomistic study to investigate the enrichment of loops by Ni and Cr solutes and their interaction with an edge dislocation. The dislocation loops decorated with Ni and Cr solutes are obtained by Monte Carlo simulations, while the effect of solute segregation on the loop's strength and interaction mechanism is then addressed by large scale molecular dynamics simulations. The synergy of the Cr-Ni interaction and their competition to occupy positions in the dislocation loop core are specifically clarified.

KW - Iron

KW - Ferritic steel

KW - Precipitation

KW - Dislocation

KW - Molecular dynamics

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/27780713

U2 - 10.1016/j.jnucmat.2017.11.016

DO - 10.1016/j.jnucmat.2017.11.016

M3 - Article

VL - 498

SP - 430

EP - 437

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 01

ER -

ID: 3720264