Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition

TL;DR

This study uses dynamical mean-field theory and the frozen-phonon method to analyze how electronic correlations influence the phonon spectra and phase stability of paramagnetic iron during the alpha-gamma transition.

Contribution

It introduces a combined computational approach to accurately predict lattice dynamical properties of iron considering electronic correlations.

Findings

Electronic correlations significantly affect lattice stability.

Results align well with experimental data.

Highlights the importance of many-body effects in phase transition modeling.

Abstract

We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability of paramagnetic iron in the bcc phase. Our results for the structural phase stability and lattice dynamical properties of iron are in good agreement with experiment.