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Proceedings of the World Congress on Engineering 2009 Vol I WCE 2009, July 1 - 3, 2009, London, U.K. Magnetic State of Components of Fe-Mn Alloys and Mixing energy: First-Principles Calculation A. A. Mirzoev, D. A. Mirzaev, and M. M. Yalolov distribution of atoms, we obtain the so-called model of Abstract - Methods of first-principles computer simulation have regular solutions [3]. In this case, the parameter A should be been used to calculate the magnetic moments at the component independent of concentration but can change with atoms and the energies of mixing in disordered substitutional temperature. In the next approximation, the model of fcc and bcc solid solutions of manganese in iron. It has been subregular solutions is used, according to which established that the energies of mixing in alpha- and gamma- A A ⋅ x + A ⋅ x . solid solutions have not only different magnitudes but even 1 A 2 B different signs. It is shown that in alpha- solid solutions there is The heats of mixing or the parameters A are a thermodynamic anomaly at a manganese concentration of experimentally measured by determining pressures of approximately 1.5 at. %, namely, a change in the concentration saturated vapors or using the electrochemical and dependence of the energy of mixing caused by a reorientation of calorimetric methods [2], but