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Detailed Reference Information |
Sherman, D.M. and Jansen, H.J.F. (1995). First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core. Geophysical Research Letters 22: doi: 10.1029/94GL03010. issn: 0094-8276. |
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Under shock-wave compression, Fe1-xO 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 -TΔS 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. ¿ American Geophysical Union 1995 |
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Abstract |
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Keywords
Mineral Physics, Equations of state, Mineral Physics, High-pressure behavior, Mineral Physics, Shock wave experiments, Tectonophysics, Earth's interior—composition and state |
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Publisher
American Geophysical Union 2000 Florida Avenue N.W. Washington, D.C. 20009-1277 USA 1-202-462-6900 1-202-328-0566 service@agu.org |
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