title: Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core.
abstract: The nature of the stable phase of iron in the Earth's solid inner core is still highly controversial. Laboratory experiments suggest the possibility of an uncharacterized phase transformation in iron at core conditions and seismological observations have indicated the possible presence of complex, inner-core layering. Theoretical studies currently suggest that the hexagonal close packed (h.c.p.) phase of iron is stable at core pressures and that the body centred cubic (b.c.c.) phase of iron becomes elastically unstable at high pressure. In other h.c.p. metals, however, a high-pressure b.c.c. form has been found to become stabilized at high temperature. We report here a quantum mechanical study of b.c.c.-iron able to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free-energy calculations. We find that b.c.c.-iron indeed becomes entropically stabilized at core temperatures, but in its pure state h.c.p.-iron still remains thermodynamically more favourable. The inner core, however, is not pure iron, and our calculations indicate that the b.c.c. phase will be stabilized with respect to the h.c.p. phase by sulphur or silicon impurities in the core. Consequently, a b.c.c.-structured alloy may be a strong candidate for explaining the observed seismic complexity of the inner core.
authors.affiliation: Research School of Earth Sciences, Birkbeck College and University College London, UK. l.vocadlo@ucl.ac.uk
authors.forename: Lidunka
authors.initials: L
authors.lastname: Vocadlo
authors.forename: Dario
authors.initials: D
authors.lastname: Alfè
authors.forename: M J
authors.initials: MJ
authors.lastname: Gillan
authors.forename: I G
authors.initials: IG
authors.lastname: Wood
authors.forename: J P
authors.initials: JP
authors.lastname: Brodholt
authors.forename: G David
authors.initials: GD
authors.lastname: Price