Relaxation method for constructing the interaction potentials of metal–nonmetal atomic pairs

Abstract

An algorithm that employs the method of successive relaxation for determining the parameters of the pairwise interaction potential of iron and nonmetallic atoms that implicitly considers the redistribution of electron density between atoms is developed. The parameters of the interatomic interaction potential are calculated for ten pairs of elements: Fe–P, Fe–S, Fe–B, Fe–V, Fe–Mo, Fe–Cr, Fe–Mn, Fe–Si, Fe–Ni, and Fe–Al. The structural and thermodynamic properties of solid solutions based on iron and pure materials, and some pairwise interaction potentials constructed earlier in the Lennard–Jones form for identical metal atoms and homogeneous pairs of different metal–metal atoms, are used in these calculations.