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arxiv: 1403.6497 · v1 · pith:YUOEW4XXnew · submitted 2014-03-25 · ❄️ cond-mat.str-el · cond-mat.mtrl-sci

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

classification ❄️ cond-mat.str-el cond-mat.mtrl-sci
keywords phaseirongammahigh-temperaturelatticestabilityaccountalpha
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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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