Simulations of decomposition kinetics of Fe-Cr solid solutions during   thermal aging
  The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change of sign of the mixing energy with the alloy composition. The interactions are fitted on ab initio mixing energies and on the experimental phase diagram, as well as on the migration barriers in iron and chromium rich phases. Simulated kinetics is compared with 3D atom probe and neutron scattering experiments. 
E. Martinez, C.-C. Fu, M. Levesque, M. Nastar and F. Soisson
cond-mat.mtrl-sci cond-mat.stat-mech physics.comp-ph