On the thermal stability of vacancy-carbon complexes in alpha iron

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On the thermal stability of vacancy-carbon complexes in alpha iron. / Terentyev, Dmitry; Bonny, Giovanni; Bakaev, A.; Van Neck, D.; Konstantinovic, Milan (Peer reviewer).

In: Journal of Physics: Condensed Matter, Vol. 24, No. 38, 01.01.2012, p. 385401-385401.

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Terentyev, D, Bonny, G, Bakaev, A, Van Neck, D & Konstantinovic, M 2012, 'On the thermal stability of vacancy-carbon complexes in alpha iron', Journal of Physics: Condensed Matter, vol. 24, no. 38, pp. 385401-385401. https://doi.org/10.1088/0953-8984/24/38/385401

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Terentyev, Dmitry ; Bonny, Giovanni ; Bakaev, A. ; Van Neck, D. ; Konstantinovic, Milan. / On the thermal stability of vacancy-carbon complexes in alpha iron. In: Journal of Physics: Condensed Matter. 2012 ; Vol. 24, No. 38. pp. 385401-385401.

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@article{3bd8798ab35b47ffa91d52964b7016cb,
title = "On the thermal stability of vacancy-carbon complexes in alpha iron",
abstract = "In this work we have summarized the available ab initio data addressing the interaction of carbon with vacancy defects in bcc Fe and performed additional calculations to extend the available dataset. Using an ab initio based parameterization, we apply object kinetic Monte Carlo (OKMC) simulations to model the process of isochronal annealing in bcc Fe doped with carbon to compare with experimental data. As a result of this work, we clarify that a binding energy of ~0.65 eV for a vacancy–carbon (V–C) pair fits the available experimental data best. It is found that the V 2–C complex is less stable than the V–C pair and its dissociation with activation energy of 0.55 + 0.49 eV also rationalizes a number of experimental data where the breakup of V–C complexes was assumed instead. From the summarized ab initio data, the subsequently obtained OKMC results and critical discussion, provided here, we suggest that the twofold interpretation of the V–C binding energy, which is believed to vary between 0.47 and 0.65 eV, depending on the ab initio approximation, should be removed.",
keywords = "Fe-C alloys, radiation defects, thermal stability",
author = "Dmitry Terentyev and Giovanni Bonny and A. Bakaev and {Van Neck}, D. and Milan Konstantinovic",
note = "Score = 10",
year = "2012",
month = "1",
day = "1",
doi = "10.1088/0953-8984/24/38/385401",
language = "English",
volume = "24",
pages = "385401--385401",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP - IOP Publishing",
number = "38",

}

RIS - Download

TY - JOUR

T1 - On the thermal stability of vacancy-carbon complexes in alpha iron

AU - Terentyev, Dmitry

AU - Bonny, Giovanni

AU - Bakaev, A.

AU - Van Neck, D.

A2 - Konstantinovic, Milan

N1 - Score = 10

PY - 2012/1/1

Y1 - 2012/1/1

N2 - In this work we have summarized the available ab initio data addressing the interaction of carbon with vacancy defects in bcc Fe and performed additional calculations to extend the available dataset. Using an ab initio based parameterization, we apply object kinetic Monte Carlo (OKMC) simulations to model the process of isochronal annealing in bcc Fe doped with carbon to compare with experimental data. As a result of this work, we clarify that a binding energy of ~0.65 eV for a vacancy–carbon (V–C) pair fits the available experimental data best. It is found that the V 2–C complex is less stable than the V–C pair and its dissociation with activation energy of 0.55 + 0.49 eV also rationalizes a number of experimental data where the breakup of V–C complexes was assumed instead. From the summarized ab initio data, the subsequently obtained OKMC results and critical discussion, provided here, we suggest that the twofold interpretation of the V–C binding energy, which is believed to vary between 0.47 and 0.65 eV, depending on the ab initio approximation, should be removed.

AB - In this work we have summarized the available ab initio data addressing the interaction of carbon with vacancy defects in bcc Fe and performed additional calculations to extend the available dataset. Using an ab initio based parameterization, we apply object kinetic Monte Carlo (OKMC) simulations to model the process of isochronal annealing in bcc Fe doped with carbon to compare with experimental data. As a result of this work, we clarify that a binding energy of ~0.65 eV for a vacancy–carbon (V–C) pair fits the available experimental data best. It is found that the V 2–C complex is less stable than the V–C pair and its dissociation with activation energy of 0.55 + 0.49 eV also rationalizes a number of experimental data where the breakup of V–C complexes was assumed instead. From the summarized ab initio data, the subsequently obtained OKMC results and critical discussion, provided here, we suggest that the twofold interpretation of the V–C binding energy, which is believed to vary between 0.47 and 0.65 eV, depending on the ab initio approximation, should be removed.

KW - Fe-C alloys

KW - radiation defects

KW - thermal stability

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_125656

UR - http://knowledgecentre.sckcen.be/so2/bibref/9678

U2 - 10.1088/0953-8984/24/38/385401

DO - 10.1088/0953-8984/24/38/385401

M3 - Article

VL - 24

SP - 385401

EP - 385401

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 38

ER -

ID: 337224