Abstract:
This paper contains the results of first-principles simulation of the energy of interchange between the atoms of iron and chromium in the fcc solid solutions and also the difference in the energies of fcc and bcc chromium. The results obtained for 0 K differ appreciably from the thermodynamic functions of the fcc and bcc Fe-Cr solutions. A new thermodynamic description of these solutions is presented, which agrees with the results of first-principles calculations and allows one to construct the γ-α equilibrium diagram close to experimental. © Nauka/Interperiodica 2007.
