A B Belonoshko et al 2009 New J. Phys. 11 093039 doi:10.1088/1367-2630/11/9/093039
Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation
A B Belonoshko1,7, P M Derlet2, A S Mikhaylushkin3, S I Simak3, O Hellman3, L Burakovsky4, D C Swift5 and B Johansson1,6
Show affiliationsThe new high-temperature (T), high-pressure (P), body-centered cubic (bcc) phase of iron has probably already been synthesized in recent diamond anvil cell (DAC) experiments (Mikhaylushkin et al 2007 Phys. Rev. Lett. 99 165505). These DAC experiments on iron revealed that the high-PT phase on quenching transforms into a mixture of close-packed phases. Our molecular dynamics simulation and structural analysis allow us to provide a probable interpretation of the experiments. We show that quenching of the high-PT bcc phase simulated with the embedded-atom model also leads to the formation of the mixture of close-packed phases. Therefore, the assumption of the stability of the high-PT bcc iron phase is consistent with experimental observation.
- PACS
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81.40.Gh Other heat and thermomechanical treatments
- Subjects
- Dates
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Issue 9 (September 2009)
Received 21 May 2009
Published 28 September 2009
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Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation
A B Belonoshko et al 2009 New J. Phys. 11 093039
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Dirk Röske 2009 Metrologia 46 07002
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