Quantum-mechanical calculations of the concentration dependence of the total energy of sigma-phase of the Fe-V system for the ground state

Abstract

The purpose of this work is to study the region of existence of the sigma phase of the Fe-V system. The original algorithm for finding the minimum total energy was developed and tested depending on two independent variables. The optimized values of the lattice parameters for the σ-phase alloys of the Fe-V system are calculated. Dependence of the mixing energy of the σ - phase as a function of the composition x (V) of the sigma - phase of the Fe-V system was obtained. The calculations were carried out using the license package of quantum-mechanical calculations WIEN2k.