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

Research output: Contribution to journal › Conference article › peer-review

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.

Original language	English
Article number	014049
Journal	Physica Scripta T
Volume	T145
DOIs	https://doi.org/10.1088/0031-8949/2011/T145/014049
Publication status	Published - 1 Dec 2011
Externally published	Yes
Event	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, Germany Duration: 9 May 2011 → 13 May 2011

Access to Document

10.1088/0031-8949/2011/T145/014049

Cite this

@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",

journal = "Physica Scripta T",

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",

}

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

Abstract

Access to Document

Fingerprint

Cite this