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arXiv · 0809.1520

Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory

Emmanuel Clouet·Sébastien Garruchet·Hoang Nguyen·Michel Perez·Charlotte Becquart
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Abstract

The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic simulations are compared with predictions of elasticity theory. It is shown that a quantitative agreement can be obtained between both modelling techniques as long as anisotropic elastic calculations are performed and both the dilatation and the tetragonal distortion induced by the C interstitial are considered. Using isotropic elasticity allows to predict the main trends of the interaction and considering only the interstitial dilatation will lead to a wrong interaction.

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Emmanuel Clouet, Sébastien Garruchet, Hoang Nguyen, Michel Perez, Charlotte Becquart. 2008-09-09. Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory. https://doi.org/10.1016/j.actamat.2008.03.024

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