We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at. %. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in a good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.
@article{arxiv.1411.5356,
title = {Structural ${\gamma\textrm{-}\varepsilon}$ phase transition in Fe-Mn alloys from CPA+DMFT approach},
author = {A. S. Belozerov and A. I. Poteryaev and S. L. Skornyakov and V. I. Anisimov},
journal= {arXiv preprint arXiv:1411.5356},
year = {2015}
}