Ab initio simulation of dissolution energy and carbon activity in fcc Fe

Abstract

The equilibrium structure and properties of fcc iron with a carbon impurity were simulated ab initio using the WIEN2k software package. A procedure is proposed that enables the simulation of the magnetically disordered state of a system within the density functional theory. In the framework of this procedure, the value of the dissolution energy of carbon was calculated, which was 0.25 eV. Interaction energies between carbon atoms in the first, second, and third coordination spheres of each other were also determined, which were E₁ = 0.06 eV, E₂ = 0.1 eV, and E₃ = 0.005 eV. To verify the reliability of the obtained energy values, the activity of carbon was calculated by the Monte Carlo method. A good qualitative agreement of the calculated activity with the experimental data indicates the reliability of the obtained energy parameters.