Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels

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Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels. / Bakaev, Alexander; Terentyev, Dmitry; He, Xinfu; Zhurkin, Evgeny; Van Neck, D.; Bonny, Giovanni (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 451, No. 1-3, 08.2014, p. 82-87.

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@article{c03e4946fb104a01b9783b7701767b1a,
title = "Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels",
abstract = "Interstitial carbon, dissolved in bcc matrix of ferritic steels, plays an important role in the evolution of radiation-induced microstructure since it exhibits strong interaction with vacancies. Frequent formation and break-up of carbon–vacancy pairs, occurring in the course of irradiation, affect both kinetics of the accumulation of point defect clusters and carbon spatial distribution. The interaction of typical alloying elements (Mn, Ni, Cu, Si, Cr and P) in ferritic steels used as structural materials in nuclear reactors with a carbon–vacancy complex is analyzed using ab initio techniques. It is found that all the considered solutes form stable triple clusters resulting in the increase of the total binding energy by 0.2–0.3 eV. As a result of the formation of energetically favourable solute–carbon–vacancy triplets, the dissociation energy for vacancy/carbon emission is also increased by ∼0.2–0.3 eV, suggesting that the solutes enhance thermal stability of carbon–vacancy complex. Association of carbon–vacancy pairs with multiple solute clusters is found to be favorable for Ni, Cu and P. The energetic stability of solute(s)–carbon–vacancy complexes was rationalized on the basis of pairwise interaction data and by analyzing the variation of local magnetic moments on atoms constituting the clusters.",
keywords = "Not mentioned",
author = "Alexander Bakaev and Dmitry Terentyev and Xinfu He and Evgeny Zhurkin and {Van Neck}, D. and Giovanni Bonny",
note = "Score = 10",
year = "2014",
month = "8",
doi = "10.1016/j.jnucmat.2014.03.031",
language = "English",
volume = "451",
pages = "82--87",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1-3",

}

RIS - Download

TY - JOUR

T1 - Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - He, Xinfu

AU - Zhurkin, Evgeny

AU - Van Neck, D.

A2 - Bonny, Giovanni

N1 - Score = 10

PY - 2014/8

Y1 - 2014/8

N2 - Interstitial carbon, dissolved in bcc matrix of ferritic steels, plays an important role in the evolution of radiation-induced microstructure since it exhibits strong interaction with vacancies. Frequent formation and break-up of carbon–vacancy pairs, occurring in the course of irradiation, affect both kinetics of the accumulation of point defect clusters and carbon spatial distribution. The interaction of typical alloying elements (Mn, Ni, Cu, Si, Cr and P) in ferritic steels used as structural materials in nuclear reactors with a carbon–vacancy complex is analyzed using ab initio techniques. It is found that all the considered solutes form stable triple clusters resulting in the increase of the total binding energy by 0.2–0.3 eV. As a result of the formation of energetically favourable solute–carbon–vacancy triplets, the dissociation energy for vacancy/carbon emission is also increased by ∼0.2–0.3 eV, suggesting that the solutes enhance thermal stability of carbon–vacancy complex. Association of carbon–vacancy pairs with multiple solute clusters is found to be favorable for Ni, Cu and P. The energetic stability of solute(s)–carbon–vacancy complexes was rationalized on the basis of pairwise interaction data and by analyzing the variation of local magnetic moments on atoms constituting the clusters.

AB - Interstitial carbon, dissolved in bcc matrix of ferritic steels, plays an important role in the evolution of radiation-induced microstructure since it exhibits strong interaction with vacancies. Frequent formation and break-up of carbon–vacancy pairs, occurring in the course of irradiation, affect both kinetics of the accumulation of point defect clusters and carbon spatial distribution. The interaction of typical alloying elements (Mn, Ni, Cu, Si, Cr and P) in ferritic steels used as structural materials in nuclear reactors with a carbon–vacancy complex is analyzed using ab initio techniques. It is found that all the considered solutes form stable triple clusters resulting in the increase of the total binding energy by 0.2–0.3 eV. As a result of the formation of energetically favourable solute–carbon–vacancy triplets, the dissociation energy for vacancy/carbon emission is also increased by ∼0.2–0.3 eV, suggesting that the solutes enhance thermal stability of carbon–vacancy complex. Association of carbon–vacancy pairs with multiple solute clusters is found to be favorable for Ni, Cu and P. The energetic stability of solute(s)–carbon–vacancy complexes was rationalized on the basis of pairwise interaction data and by analyzing the variation of local magnetic moments on atoms constituting the clusters.

KW - Not mentioned

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_136482

UR - http://knowledgecentre.sckcen.be/so2/bibref/11727

U2 - 10.1016/j.jnucmat.2014.03.031

DO - 10.1016/j.jnucmat.2014.03.031

M3 - Article

VL - 451

SP - 82

EP - 87

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-3

ER -

ID: 186774