Physics – Condensed Matter – Materials Science
Scientific paper
2008-09-09
Acta Materialia 56 (2008) 3450-3460
Physics
Condensed Matter
Materials Science
Scientific paper
10.1016/j.actamat.2008.03.024
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.
Becquart Charlotte
Clouet Emmanuel
Garruchet Sébastien
Nguyen Hoi H.
Perez Michel
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