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.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4083282 | PMC |
http://dx.doi.org/10.1038/srep05585 | DOI Listing |
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