First Principles Calculations of the Interaction Energies of Carbon Atoms in the Antiferromagnetic Double-Layer FCC-Iron

Abstract

The possibility of using a model of the antiferromagnetic double-layer state (AFMD) to describe the properties of the paramagnetic FCC iron was tested by WIEN2k software package. The interaction energies of carbon atoms in FCC iron for the first four octathedral sites were calculated. The presence of attraction between the carbon atoms in the first and second coordination spheres contradicts the experimental results. The conclusion can be drawn that the model of AFMD state describing the paramagnetic FCC iron is not valid.