Electronic correlations determine the phase stability of iron up to the melting temperature.

Sci Rep

Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany.

Published: July 2014

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Article Abstract

We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T1) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the α-to-γ and γ-to-δ phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4083282PMC
http://dx.doi.org/10.1038/srep05585DOI Listing

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