Atomistic modeling of an Fe system with a small concentration of C

An Fe-C potential based on the Embedded Atom Method has been derived, adjusted on ab initio data. This potential is dedicated to the study of ferritic FeC solid solutions for low carbon concentrations. This potential has been validated by checking its behaviour in the simulation of C diffusion in alpha-Fe and by determining the interaction of C atoms with a screw dislocation. The evolution of the matrix lattice parameter versus C content, related to the tetragonal lattice structure has also been evaluated as well as external stress effects on the diffusion energy barrier. The theoretical results are in good agreement with the experimental data available. (c) 2006 Elsevier B.V. All rights reserved.