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Phonon softening in paramagnetic bcc Fe and its relationship to the pressure-induced phase transition
The structural stability of paramagnetic (PM) body-centered-cubic (bcc) Fe under pressure is investigated based on first-principles phonon calculations. Spin configurations of the PM phase are approximated using a binary special quasirandom structure with a supercell approach. The behavior of phonon modes can be associated with pressure-induced phase transitions to the …