Structural ${\gamma\textrm{-}\varepsilon}$ phase transition in Fe-Mn alloys from CPA+DMFT approach

TL;DR

This paper introduces a computational approach combining CPA and DMFT to study structural phase transitions in disordered Fe-Mn alloys, revealing the crucial role of electronic correlations in the ${\gamma extrm{-}\varepsilon}$ transition.

Contribution

The study develops a novel computational scheme integrating CPA and DMFT with DFT-derived Hamiltonians to analyze structural transformations in correlated disordered alloys.

Findings

Electronic correlations are essential for the ${\gamma extrm{-}\varepsilon}$ transition.

Transition temperature decreases with Mn content, matching experimental data.

The transition is driven by kinetic and Coulomb energies, unlike pure iron.

Abstract

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 ${\gamma\textrm{-}\varepsilon}$ 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 ${\alpha\textrm{-}\gamma}$ transition in pure iron, the ${\gamma\textrm{-}\varepsilon}$ 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 ${\gamma\textrm{-}\varepsilon}$ transition temperature with Mn content.