Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels

Giovanni Bonny; Alexander Bakaev; Pâr Olsson; Christophe Domain; Evgeni E. Zhurkin; Matthias Posselt

doi:10.1016/j.jnucmat.2016.11.017

Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels

Giovanni Bonny, Alexander Bakaev, Pâr Olsson, Christophe Domain, Evgeni E. Zhurkin, Matthias Posselt

Research output › peer-review

Abstract

Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on DFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium.

Original language	English
Pages (from-to)	42-50
Number of pages	8
Journal	Journal of Nuclear Materials
Volume	484
DOIs	https://doi.org/10.1016/j.jnucmat.2016.11.017
State	Published - 17 Nov 2016

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10.1016/j.jnucmat.2016.11.017

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title = "Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels",

abstract = "Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on DFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium.",

keywords = "interatomic, formation NiCr clusters, Cr ferritic steels",

author = "Giovanni Bonny and Alexander Bakaev and P{\^a}r Olsson and Christophe Domain and Zhurkin, {Evgeni E.} and Matthias Posselt",

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TY - JOUR

T1 - Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels

AU - Bonny, Giovanni

AU - Bakaev, Alexander

AU - Olsson, Pâr

AU - Domain, Christophe

AU - Zhurkin, Evgeni E.

AU - Posselt, Matthias

N1 - Score=10

PY - 2016/11/17

Y1 - 2016/11/17

N2 - Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on DFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium.

AB - Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on DFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium.

KW - interatomic

KW - formation NiCr clusters

KW - Cr ferritic steels

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/26192331

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DO - 10.1016/j.jnucmat.2016.11.017

M3 - Article

SN - 0022-3115

VL - 484

SP - 42

EP - 50

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

ER -