Effect of the stress field of an edge dislocation on carbon diffusion in alpha-iron: Coupling molecular statics and atomistic kinetic Monte Carlo

RGA Veiga and M Perez and CS Becquart and C Domain and S Garruchet, PHYSICAL REVIEW B, 82, 054103 (2010).

DOI: 10.1103/PhysRevB.82.054103

Carbon diffusion near the core of a 111 ((1) over tilde 01) edge dislocation in alpha-iron has been investigated by means of an atomistic model that brings together molecular statics and atomistic kinetic Monte Carlo (AKMC). Molecular statics simulations with a recently developed embedded atom method potential have been carried out in order to obtain atomic configurations, carbon-dislocation binding energies, and the activation energies required for carbon hops in the neighborhood of the line defect. Using information gathered from molecular statics, on- lattice AKMC simulations have been performed for temperatures in the 300-600 K range, so as to study the behavior of a carbon atom as it interacts with the edge dislocation stress field. This model can be seen as a very first step toward the modeling of the kinetics of carbon Cottrell atmosphere formation in iron during the static aging process.

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