Abstract
The 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.
Highlights
The new high-temperature (T), high-pressure (P), body-centered cubic phase of iron has probably already been synthesized in recent diamond anvil cell (DAC) experiments
A number of inner core (IC) properties can be explained within the paradigm of the bcc iron phase stability under the IC PT conditions, such as the low shear modulus [8, 9] and elastic anisotropy [10]
This experiment was performed in a diamond anvil cell (DAC) [12]
Summary
The 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 It has long been thought that at pressures (P) 330–360 GPa and temperatures (T) above at least 5000 K, i.e. conditions corresponding to the IC, iron is stable in the hexagonal close-packed (hcp) phase [2]. On the basis of non-empirical [6] molecular dynamics (MD) simulations, that under high pressure iron transforms on heating to the body-centered cubic (bcc) phase [7].
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