First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core

Details First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core

Apr 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995georl..22.1001s&link_type=abstract

Geophysical Research Letters (ISSN 0094-8276), vol. 22, no. 8, p. 1001-1004

Physics

21

Atomic Structure, Earth Core, Earth Mantle, High Pressure, Iron Oxides, Phase Transformations, Shock Waves, Chemical Properties, Metallicity, Stability

Scientific paper

Under shock-wave compression, Fe(1-x)O undergoes a transition to a dense metallic phase at pressures near 70 GPa. The geochemical significance of this transition has been unclear. Here, first-principles electronic structure calculations (using the FLAPW method and GGA exchange-correlation) show that the shock-wave discontinuity of FeO results from a RB1 (rhombohedrally distorted NaCl structure) to B8 (NiAs structure) transition. The metallic nature of the FeO (B8) phase is argued to result from a breakdown of the Mott insulating condition, rather than an Fe(3d)-O(2p) gap closure. As such, the metallization of FeO is probably not a basis for invoking oxygen in the Earth's core. The stability of FeO(B8) over FeO (RB1) at high pressure is comparable to the ideal -T(DELTA)S of mixing of FeO in (Mg, Fe)O at mantle temperatures. Consequently, it is uncertain if FeO(B8) is present as a separate phase in the Earth's interior.

Affiliated with

Also associated with

No associations

Rating

First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1829160