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

Emmanuel Clouet (1, 2) , Sébastien Garruchet (3) , Hoang Nguyen (2) , Michel Perez (3) , Charlotte Becquart (2)

1 SRMP - Service de recherches de métallurgie physique
2 LMPGM - Laboratoire de Métallurgie Physique et Génie des Matériaux
3 MATEIS - Matériaux, ingénierie et science [Villeurbanne]

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.

Mots clés: edge dislocation; anisotropic elasticity; Cottrell atmospheres; binding energy; Fe-C alloys; screw dislocation

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Emmanuel Clouet, Sébastien Garruchet, Hoang Nguyen, Michel Perez, Charlotte Becquart. Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory.. Acta Materialia, 2008, 56, pp.3450-3460. ⟨10.1016/j.actamat.2008.03.024⟩. ⟨hal-00319720⟩