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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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Autores principales: Leonov, I., Poteryaev, A. I., Gornostyrev, Yu. N., Lichtenstein, A. I., Katsnelson, M. I., Anisimov, V. I., Vollhardt, D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4083282/
https://www.ncbi.nlm.nih.gov/pubmed/24998330
http://dx.doi.org/10.1038/srep05585
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author Leonov, I.
Poteryaev, A. I.
Gornostyrev, Yu. N.
Lichtenstein, A. I.
Katsnelson, M. I.
Anisimov, V. I.
Vollhardt, D.
author_facet Leonov, I.
Poteryaev, A. I.
Gornostyrev, Yu. N.
Lichtenstein, A. I.
Katsnelson, M. I.
Anisimov, V. I.
Vollhardt, D.
author_sort Leonov, I.
collection PubMed
description 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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spelling pubmed-40832822014-07-08 Electronic correlations determine the phase stability of iron up to the melting temperature Leonov, I. Poteryaev, A. I. Gornostyrev, Yu. N. Lichtenstein, A. I. Katsnelson, M. I. Anisimov, V. I. Vollhardt, D. Sci Rep Article 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. Nature Publishing Group 2014-07-07 /pmc/articles/PMC4083282/ /pubmed/24998330 http://dx.doi.org/10.1038/srep05585 Text en Copyright © 2014, Macmillan Publishers Limited. All rights reserved http://creativecommons.org/licenses/by-nc-nd/4.0/ This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder in order to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/4.0/
spellingShingle Article
Leonov, I.
Poteryaev, A. I.
Gornostyrev, Yu. N.
Lichtenstein, A. I.
Katsnelson, M. I.
Anisimov, V. I.
Vollhardt, D.
Electronic correlations determine the phase stability of iron up to the melting temperature
title Electronic correlations determine the phase stability of iron up to the melting temperature
title_full Electronic correlations determine the phase stability of iron up to the melting temperature
title_fullStr Electronic correlations determine the phase stability of iron up to the melting temperature
title_full_unstemmed Electronic correlations determine the phase stability of iron up to the melting temperature
title_short Electronic correlations determine the phase stability of iron up to the melting temperature
title_sort electronic correlations determine the phase stability of iron up to the melting temperature
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4083282/
https://www.ncbi.nlm.nih.gov/pubmed/24998330
http://dx.doi.org/10.1038/srep05585
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