Quasi-atomistic modeling of the microstructure evolution in binary alloys and its application to the FeCr case

Abstract In this work, we present a comprehensive quasi-atomistic Object Kinetic Monte Carlo (OKMC) model for diffusion-mediated decomposition in binary alloys, which is applied to the particular case of phase nucleation and spinodal decomposition in the iron–chromium system. The model describes atomistically the defects driving diffusion, while following the evolution of alloy concentrations by tracking the number of alloy atoms in the elements of an uniform mesh. Input parameters are defect diffusivities, tracer diffusivity ratios, and mixing energies, and they have been calibrated according to reported experiments and ab-initio calculations. Simulations based on this model are able to reproduce both phase nucleation in the metastable composition region and spontaneous phase decomposition and coarsening within the spinodal composition region. The convergence into the correct thermodynamics has been shown by comparing the simulation results to theoretical predictions, while the time evolution has been validated with experimental data for different alloy compositions. The simulation approach has proven to be suitable for extended annealing times and for domain sizes up to hundreds of nanometers.