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

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 ( T 1 ) mode and a dynamical instability of the bcc...

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Published inScientific reports Vol. 4; no. 1; p. 5585
Main Authors Leonov, I., Poteryaev, A. I., Gornostyrev, Yu. N., Lichtenstein, A. I., Katsnelson, M. I., Anisimov, V. I., Vollhardt, D.
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 07.07.2014
Nature Publishing Group
Subjects
119/118
639/301/119/995
639/301/119/997
Alloys
Entropy
Humanities and Social Sciences
Iron
Melting
multidisciplinary
Phase transitions
Science
Temperature effects
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Summary: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 ( T 1 ) 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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ISSN:2045-2322
2045-2322
DOI:10.1038/srep05585