Research output: Contribution to journal › Article
Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels. / Bonny, Giovanni; Bakaev, Alexander; Olsson, Pâr; Domain, Christophe; Zhurkin, Evgeni E.; Posselt, Matthias.
In: Journal of Nuclear Materials, Vol. 484, 17.11.2016, p. 42-50.Research output: Contribution to journal › Article
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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
U2 - 10.1016/j.jnucmat.2016.11.017
DO - 10.1016/j.jnucmat.2016.11.017
M3 - Article
VL - 484
SP - 42
EP - 50
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
SN - 0022-3115
ER -
ID: 3069445