Abstract
The purpose of this work is to study the region of existence of the sigma phase of the Fe-V system. Since this phase is stable up to low temperatures, up to temperature of the ground state, at which quantum-mechanical calculations are carried out. This one allows testing quantum-mechanical calculations for sigma – phase Fe-V alloys. The original algorithm for calculating the minimum total energy was developed and tested depending on two independent variables [1, 2, 3]. 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.
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