Abstract
In this work, the super-cells were used for quantum mechanical calculations of the mixing enthalpia of the BCC phase of the Fe-V system for the ground state. The values of total energy were calculated using 16 -th and 54- atomic super-cells for both clean components and alloys. The mixing enthalpy (ΔH) for the BCC phase was calculated on four 16- and 54- atomic super-cells in the vicinity of pure components, on the basis of which the dependence of the concentration ΔH for BCC alloys in the ferromagnetic state of the Fe-V system of the ground state was built.
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