Interaction of carbon with vacancy and self-interstitial atom clusters in a-iron studied using metallic–covalent interatomic potential

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Interaction of carbon with vacancy and self-interstitial atom clusters in a-iron studied using metallic–covalent interatomic potential. / Terentyev, Dmitry; Anento, Napoleon; Serra, Anna; Jansson, Ville; Khater, Hassan; Bonny, Giovanni.

In: Journal of Nuclear Materials, Vol. 408, No. 3, 31.01.2011, p. 272-284.

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Terentyev, Dmitry ; Anento, Napoleon ; Serra, Anna ; Jansson, Ville ; Khater, Hassan ; Bonny, Giovanni. / Interaction of carbon with vacancy and self-interstitial atom clusters in a-iron studied using metallic–covalent interatomic potential. In: Journal of Nuclear Materials. 2011 ; Vol. 408, No. 3. pp. 272-284.

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@article{a710351273e64e8d8ca2eae9ed9fdc7b,
title = "Interaction of carbon with vacancy and self-interstitial atom clusters in a-iron studied using metallic–covalent interatomic potential",
abstract = "The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon–vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called {\textquoteleft}metallic–covalent bonding{\textquoteright} interatomic model for the Fe–C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy–carbon clusters; (ii) the interaction of octahedral carbon with ½h1 1 1i loops; (iii) possibility of the dynamic drag of carbon by ½h1 1 1i loops and (iv) the interaction of ½h1 1 1i loops with the most stable vacancy–carbon clusters expected to occur under irradiation. Finally, we have shown that carbon–vacancy complexes act as strong traps for ½h1 1 1i loops.",
keywords = "ferritic steels, radiation damage, point defects",
author = "Dmitry Terentyev and Napoleon Anento and Anna Serra and Ville Jansson and Hassan Khater and Giovanni Bonny",
note = "Score = 10",
year = "2011",
month = jan,
day = "31",
doi = "10.1016/j.jnucmat.2010.11.053",
language = "English",
volume = "408",
pages = "272--284",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "3",

}

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TY - JOUR

T1 - Interaction of carbon with vacancy and self-interstitial atom clusters in a-iron studied using metallic–covalent interatomic potential

AU - Terentyev, Dmitry

AU - Anento, Napoleon

AU - Serra, Anna

AU - Jansson, Ville

AU - Khater, Hassan

AU - Bonny, Giovanni

N1 - Score = 10

PY - 2011/1/31

Y1 - 2011/1/31

N2 - The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon–vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called ‘metallic–covalent bonding’ interatomic model for the Fe–C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy–carbon clusters; (ii) the interaction of octahedral carbon with ½h1 1 1i loops; (iii) possibility of the dynamic drag of carbon by ½h1 1 1i loops and (iv) the interaction of ½h1 1 1i loops with the most stable vacancy–carbon clusters expected to occur under irradiation. Finally, we have shown that carbon–vacancy complexes act as strong traps for ½h1 1 1i loops.

AB - The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon–vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called ‘metallic–covalent bonding’ interatomic model for the Fe–C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy–carbon clusters; (ii) the interaction of octahedral carbon with ½h1 1 1i loops; (iii) possibility of the dynamic drag of carbon by ½h1 1 1i loops and (iv) the interaction of ½h1 1 1i loops with the most stable vacancy–carbon clusters expected to occur under irradiation. Finally, we have shown that carbon–vacancy complexes act as strong traps for ½h1 1 1i loops.

KW - ferritic steels

KW - radiation damage

KW - point defects

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_113347

U2 - 10.1016/j.jnucmat.2010.11.053

DO - 10.1016/j.jnucmat.2010.11.053

M3 - Article

VL - 408

SP - 272

EP - 284

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 3

ER -

ID: 286517