Monte Carlo simulations of diffusive phase transformations: time-scale problems

Frédéric Soisson

CEA Saclay, DMN, Gif-sur-Yvette, France

The modeling of diffusive phase transformations with physical kinetic pathways, requires a realistic description of diffusion events, i.e. of the point defect concentrations, jump mechanisms and jump frequencies, and the way they depend on the local atomic environments. We will present some Atomistic Kinetic Monte Carlo (AKMC) simulations based on simple rigid lattice models, but that take into account these properties. Some recent applications to the kinetics of phase separation in iron based alloys will be reviewed. We will emphasize the problems connected to the definition of a physical time scale and the contribution - and the present limitations -- of ab initio calculations to the determination of the AKMC parameters.

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