Molecular statics, molecular dynamics and kinetic Monte Carlo were used to model the carbon Snoek peak in ferrite. Using an interatomic embedded atom potential for the Fe-C system, saddle point energies for the diffusion of carbon were evaluated under uniaxial stress by molecular statics. These energies were reintroduced in a kinetic Monte Carlo scheme to predict the repartition of carbon atoms in different octahedral sites. This repartition led to an anelastic deformation calculated by molecular dynamics, which causes internal friction (the Snoek peak) for cyclic stress. This approach led to quantitative predictions of the internal friction, which were in good agreement with experiments.

Modeling the Carbon Snoek Peak in Ferrite: Coupling Molecular Dynamics and Kinetic Monte-Carlo Simulations. S.Garruchet, M.Perez: Computational Materials Science, 2008, 43[2], 286-92