Structure and mobility of the 1/2{112} edge dislocation in BCC iron studied by molecular dynamics

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Structure and mobility of the 1/2{112} edge dislocation in BCC iron studied by molecular dynamics. / Monnet, Ghiath; Terentyev, Dmitry; Malerba, Lorenzo (Peer reviewer).

In: Acta Materialia, Vol. 57, No. 5, 03.2009, p. 1416-1426.

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@article{1eb5e2f73bd24e898dc83efcfede9de3,
title = "Structure and mobility of the 1/2{112} edge dislocation in BCC iron studied by molecular dynamics",
abstract = "In this paper, we carried out atomistic calculations to investigate in detail the core structure and motion mechanism of the 1/2 <111 > {112} edge dislocation in a-iron. First, molecular statics simulations are used to characterise the dislocation-core structure in the framework of the Peierls–Nabarro model. It is shown that the accommodation of the distortion due to the insertion of the extra half-planes is not equivalent in the planes above and below the dislocation slip plane and that the relative atomic-displacement profile in the dislocation-core region is asymmetrical. Then, molecular dynamics simulations are used to study the mechanism of the dislocation motion at different temperatures. At low temperature, the dislocation is found to move by nucleation and propagation of kink-pairs along its line. Independently of temperature, when loading is performed in the twinning direction, the critical stress is found to be lower than the one corresponding to the antitwinning loading direction.",
keywords = "dislocation, molecular dynamics, iron",
author = "Ghiath Monnet and Dmitry Terentyev and Lorenzo Malerba",
note = "Score = 10",
year = "2009",
month = mar,
doi = "10.1016/j.actamat.2008.11.030",
language = "English",
volume = "57",
pages = "1416--1426",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "Elsevier",
number = "5",

}

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TY - JOUR

T1 - Structure and mobility of the 1/2{112} edge dislocation in BCC iron studied by molecular dynamics

AU - Monnet, Ghiath

AU - Terentyev, Dmitry

A2 - Malerba, Lorenzo

N1 - Score = 10

PY - 2009/3

Y1 - 2009/3

N2 - In this paper, we carried out atomistic calculations to investigate in detail the core structure and motion mechanism of the 1/2 <111 > {112} edge dislocation in a-iron. First, molecular statics simulations are used to characterise the dislocation-core structure in the framework of the Peierls–Nabarro model. It is shown that the accommodation of the distortion due to the insertion of the extra half-planes is not equivalent in the planes above and below the dislocation slip plane and that the relative atomic-displacement profile in the dislocation-core region is asymmetrical. Then, molecular dynamics simulations are used to study the mechanism of the dislocation motion at different temperatures. At low temperature, the dislocation is found to move by nucleation and propagation of kink-pairs along its line. Independently of temperature, when loading is performed in the twinning direction, the critical stress is found to be lower than the one corresponding to the antitwinning loading direction.

AB - In this paper, we carried out atomistic calculations to investigate in detail the core structure and motion mechanism of the 1/2 <111 > {112} edge dislocation in a-iron. First, molecular statics simulations are used to characterise the dislocation-core structure in the framework of the Peierls–Nabarro model. It is shown that the accommodation of the distortion due to the insertion of the extra half-planes is not equivalent in the planes above and below the dislocation slip plane and that the relative atomic-displacement profile in the dislocation-core region is asymmetrical. Then, molecular dynamics simulations are used to study the mechanism of the dislocation motion at different temperatures. At low temperature, the dislocation is found to move by nucleation and propagation of kink-pairs along its line. Independently of temperature, when loading is performed in the twinning direction, the critical stress is found to be lower than the one corresponding to the antitwinning loading direction.

KW - dislocation

KW - molecular dynamics

KW - iron

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_101766

UR - http://knowledgecentre.sckcen.be/so2/bibref/6345

U2 - 10.1016/j.actamat.2008.11.030

DO - 10.1016/j.actamat.2008.11.030

M3 - Article

VL - 57

SP - 1416

EP - 1426

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

IS - 5

ER -

ID: 195894