A second generation of empirical potentials was produced for α-Fe within the framework of the magnetic potential formalism (Dudarev & Derlet, 2005). A materials database that, in addition to ab initio-derived point defect formation energies, now includes third-order elastic constant and ab initio-derived string potential data controlling, respectively, the thermal expansion properties and the core structure of the ½<111> screw dislocation. Three parameterizations were presented in detail, all of which exhibited positive thermal expansion and produce a non-degenerate configuration for the relaxed ½<111> screw dislocation easy core structure. These potentials, along with two other published potentials, were investigated in terms of defect formation volume, early stage dislocation loop clustering energetics, <110> dumb-bell interstitial diffusion, and the zero-stress ½<111> screw dislocation Peierls barrier and its corresponding kink formation energies.

Optimization of the Magnetic Potential for α-Fe. S.Chiesa, P.M.Derlet, S.L.Dudarev, H.Van Swygenhoven: Journal of Physics - Condensed Matter, 2011, 23[20], 206001