Electronic correlations determine the phase stability of iron up to the melting temperature.
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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.
SUBMITTER: Leonov I
PROVIDER: S-EPMC4083282 | biostudies-other | 2014
REPOSITORIES: biostudies-other
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