Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy

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Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy. / Bonny, Giovanni; Castin, Nicolas; Terentyev, Dmitry.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 21, No. 8, 23.10.2013, p. 1-15.

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Bonny, Giovanni ; Castin, Nicolas ; Terentyev, Dmitry. / Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy. In: Modelling and Simulation in Materials Science and Engineering. 2013 ; Vol. 21, No. 8. pp. 1-15.

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@article{e7f07ac538964450a7bca337af221cf8,
title = "Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy",
abstract = "The degradation of austenitic stainless steels in a radiation environment is a known problem for the in-core components of nuclear light water reactors. For a better understanding of the prevailing mechanisms responsible for the materials' degradation, large-scale atomistic simulations are desirable. In this framework and as a follow-up on Bonny et al (2011 Modelling Simul. Mater. Sci. Eng. 19 085008), we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in our earlier work. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., DCr > DNi > DFe.",
keywords = "interatomic potential, 316L steels, atomistic modelling",
author = "Giovanni Bonny and Nicolas Castin and Dmitry Terentyev",
note = "Score = 10",
year = "2013",
month = "10",
day = "23",
doi = "10.1088/0965-0393/21/8/085004",
language = "English",
volume = "21",
pages = "1--15",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP - IOP Publishing",
number = "8",

}

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TY - JOUR

T1 - Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy

AU - Bonny, Giovanni

AU - Castin, Nicolas

AU - Terentyev, Dmitry

N1 - Score = 10

PY - 2013/10/23

Y1 - 2013/10/23

N2 - The degradation of austenitic stainless steels in a radiation environment is a known problem for the in-core components of nuclear light water reactors. For a better understanding of the prevailing mechanisms responsible for the materials' degradation, large-scale atomistic simulations are desirable. In this framework and as a follow-up on Bonny et al (2011 Modelling Simul. Mater. Sci. Eng. 19 085008), we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in our earlier work. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., DCr > DNi > DFe.

AB - The degradation of austenitic stainless steels in a radiation environment is a known problem for the in-core components of nuclear light water reactors. For a better understanding of the prevailing mechanisms responsible for the materials' degradation, large-scale atomistic simulations are desirable. In this framework and as a follow-up on Bonny et al (2011 Modelling Simul. Mater. Sci. Eng. 19 085008), we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in our earlier work. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., DCr > DNi > DFe.

KW - interatomic potential

KW - 316L steels

KW - atomistic modelling

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_136490

UR - http://knowledgecentre.sckcen.be/so2/bibref/11734

U2 - 10.1088/0965-0393/21/8/085004

DO - 10.1088/0965-0393/21/8/085004

M3 - Article

VL - 21

SP - 1

EP - 15

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 8

ER -

ID: 272083