Carbon diffusion near the core of a [111](¯101) edge dislocation in α-iron was investigated by means of an atomistic model that brings together molecular statics and atomistic kinetic Monte Carlo methods. Molecular statics simulations with a recently developed embedded atom method potential were carried out in order to obtain atomic configurations, carbon-dislocation binding energies, and the activation energies required for carbon hops in the neighbourhood of the line defect. Using information gathered from molecular statics, on-lattice atomistic kinetic Monte Carlo simulations were performed for temperatures in the 300–600K range, so as to study the behavior of a carbon atom as it interacts with the edge dislocation stress field. This model could be seen as a very first step toward the modelling of the kinetics of carbon Cottrell atmosphere formation in iron during the static aging process.

Effect of the Stress Field of an Edge Dislocation on Carbon Diffusion in α-Iron - Coupling Molecular Statics and Atomistic Kinetic Monte Carlo. R.G.A.Veiga, M.Perez, C.S.Becquart, C.Domain, S.Garruchet: Physical Review B, 2010, 82[5], 054103