DFT modeling of concentration dependences of mixing energy, structural properties and distribution of atomic magnetic moments by Fe-V system sigma-phase lattices for the ground state

Abstract

The region of existence of the sigma-phase of the Fe-V system was studied. The calculations carried out using the licensed package of quantum mechanical calculations WIEN2k. The dependences of the mixing energy and partial magnetic moments of Fe atoms in alloys of the Fe-V system, located on different sublattices depending on the composition, was obtained.