Magnetic properties of point defect interaction with impurity atoms in Fe–Cr alloys

An integrated ab initio and statistical Monte Carlo investigation has been recently carried out to model the thermodynamic and kinetic properties of Fe–Cr alloys. We found that the conventional Fe–Cr phase diagram is not adequate at low temperature region where the magnetic contribution to the free energy plays an important role in the prediction of an ordered Fe15Cr phase and its negative enthalpy of formation. The origin of the anomalous thermodynamic and magnetic properties of Fe–Cr alloys can be understood using a tight-binding Stoner model combined with the charge neutrality condition. We investigate the environmental dependence of magnetic moment distributions for various self-interstitial atom 〈 1 1 0 〉 dumbbells configurations using spin density maps found using density functional theory calculations. The mixed dumbbell Fe–Cr and Fe–Mn binding energies are found to be positive due to magnetic interactions. Finally, we discuss the relationship between the migration energy of vacancy in Fe–Cr alloys and magnetism at the saddle point configuration.