The effect of silicon impurities on the phase diagram of iron and possible implications for the Earth's core structure

The hexagonal-close-packed (hcp) structure is the accepted stable form of pure iron (Fe) under Earth's core conditions. Recently, however, a body-centred-cubic (bcc) phase of iron alloyed with lighter elements has been proposed. At relatively modest conditions, experiments have shown that small amounts of silicon (Si) can stabilise the bcc phase with respect to the hcp phase. This result has motivated our present study examining the effect of silicon on the bcc-hcp phase transition. We have performed ab initio calculations on both phases at zero Kelvin: our results are in good agreement with experiment. Extending our results to core pressures and taking into account previous studies of pure iron at core temperatures, we conclude that the bcc phase of iron alloyed with silicon is likely to be the stable crystalline phase in the inner core. (C) 2008 Elsevier Ltd. All rights reserved.