Direct simulation of resistivity recovery experiments in carbon-doped α-iron

T. Jourdan; Chu Chun Fu; L. Joly; J. L. Bocquet; M. J. Caturla; F. Willaime

doi:10.1088/0031-8949/2011/T145/014049

Direct simulation of resistivity recovery experiments in carbon-doped α-iron

T. Jourdan
, Chu Chun Fu
, L. Joly
, J. L. Bocquet
, M. J. Caturla
, F. Willaime

CEA Saclay
IGFL, Université de Lyon, Université Lyon 1
ENS Paris-Saclay
Universidad de Alicante

Résultats de recherche: Contribution à un journal › Article de conférence › Revue par des pairs

Résumé

We present the simulation of resistivity recovery experiments in carbon-doped α-iron over the whole range of temperatures investigated experimentally (from 77 to 600 K). The binding of carbon atoms with both vacancies and self-interstitial atoms has been investigated by density functional theory calculations. The results have then been used in two complementary kinetic models, event-based kinetic Monte Carlo and cluster dynamics, in order to achieve both accuracy and computational efficiency. We show that good agreement is obtained with experiments and that it is possible to identify the elemental mechanisms responsible for the recovery stages.

langue originale	Anglais
Numéro d'article	014049
journal	Physica Scripta T
Volume	T145
Les DOIs	https://doi.org/10.1088/0031-8949/2011/T145/014049
état	Publié - 1 déc. 2011
Modification externe	Oui
Evénement	13th International Workshop on Plasma-Facing Materials and Components for Fusion Applications, PFMC-13 and 1st International Conference on Fusion Energy Materials Science, FEMaS-1 - Rosenheim, Allemagne Durée: 9 mai 2011 → 13 mai 2011

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10.1088/0031-8949/2011/T145/014049

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@article{76fbfd3442cd4f60b1789dcd27f4f855,

title = "Direct simulation of resistivity recovery experiments in carbon-doped α-iron",

abstract = "We present the simulation of resistivity recovery experiments in carbon-doped α-iron over the whole range of temperatures investigated experimentally (from 77 to 600 K). The binding of carbon atoms with both vacancies and self-interstitial atoms has been investigated by density functional theory calculations. The results have then been used in two complementary kinetic models, event-based kinetic Monte Carlo and cluster dynamics, in order to achieve both accuracy and computational efficiency. We show that good agreement is obtained with experiments and that it is possible to identify the elemental mechanisms responsible for the recovery stages.",

author = "T. Jourdan and Fu, \{Chu Chun\} and L. Joly and Bocquet, \{J. L.\} and Caturla, \{M. J.\} and F. Willaime",

year = "2011",

month = dec,

day = "1",

doi = "10.1088/0031-8949/2011/T145/014049",

language = "English",

volume = "T145",

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issn = "0281-1847",

note = "13th International Workshop on Plasma-Facing Materials and Components for Fusion Applications, PFMC-13 and 1st International Conference on Fusion Energy Materials Science, FEMaS-1 ; Conference date: 09-05-2011 Through 13-05-2011",

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TY - JOUR

T1 - Direct simulation of resistivity recovery experiments in carbon-doped α-iron

AU - Jourdan, T.

AU - Fu, Chu Chun

AU - Joly, L.

AU - Bocquet, J. L.

AU - Caturla, M. J.

AU - Willaime, F.

PY - 2011/12/1

Y1 - 2011/12/1

N2 - We present the simulation of resistivity recovery experiments in carbon-doped α-iron over the whole range of temperatures investigated experimentally (from 77 to 600 K). The binding of carbon atoms with both vacancies and self-interstitial atoms has been investigated by density functional theory calculations. The results have then been used in two complementary kinetic models, event-based kinetic Monte Carlo and cluster dynamics, in order to achieve both accuracy and computational efficiency. We show that good agreement is obtained with experiments and that it is possible to identify the elemental mechanisms responsible for the recovery stages.

AB - We present the simulation of resistivity recovery experiments in carbon-doped α-iron over the whole range of temperatures investigated experimentally (from 77 to 600 K). The binding of carbon atoms with both vacancies and self-interstitial atoms has been investigated by density functional theory calculations. The results have then been used in two complementary kinetic models, event-based kinetic Monte Carlo and cluster dynamics, in order to achieve both accuracy and computational efficiency. We show that good agreement is obtained with experiments and that it is possible to identify the elemental mechanisms responsible for the recovery stages.

U2 - 10.1088/0031-8949/2011/T145/014049

DO - 10.1088/0031-8949/2011/T145/014049

M3 - Conference article

AN - SCOPUS:84857597315

SN - 0281-1847

VL - T145

JO - Physica Scripta T

JF - Physica Scripta T

M1 - 014049

T2 - 13th International Workshop on Plasma-Facing Materials and Components for Fusion Applications, PFMC-13 and 1st International Conference on Fusion Energy Materials Science, FEMaS-1

Y2 - 9 May 2011 through 13 May 2011

ER -

Direct simulation of resistivity recovery experiments in carbon-doped α-iron

Résumé

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