Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron

TL;DR

This study combines ab initio methods and dynamical mean-field theory to analyze the electronic correlations driving the alpha-gamma phase transition in paramagnetic iron, highlighting the importance of magnetic correlation energy.

Contribution

It introduces a computational approach integrating ab initio calculations with dynamical mean-field theory to study phase stability in iron.

Findings

Magnetic correlation energy drives the alpha-gamma transition.

The phase transition depends on temperature and electronic correlations.

Electronic structure calculations match experimental phase boundaries.

Abstract

We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the alpha-gamma structural phase transition in paramagnetic iron.