期刊
SCIENTIFIC REPORTS
卷 4, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/srep05585
关键词
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资金
- Deutsche Forschungsgemeinschaft [TRR 80, FOR 1346]
- Russian Foundation for Basic Research [13-02-00050, 13-03-00641]
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) via Spinoza Prize
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 alpha-to-gamma and gamma-to-delta 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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