Structure and mobility of dislocations in BCC iron using MD

January 11, 2009

Structure and mobility of the \frac{1}{2} \langle 11\bar{1} \rangle \{112\} edge dislocation in BCC iron studied by molecular dynamics

G Monnet and D Terentyev

In this paper, we carried out atomistic calculations to investigate in detail the core structure and motion mechanism of the \frac{1}{2} \langle 11\bar{1} \rangle \{112\} edge dislocation in α-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.

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