TY - JOUR

T1 - Phase transitions and spin state of iron in FeO under the conditions of Earth's deep interior

AU - Greenberg, E.

AU - Nazarov, R.

AU - Landa, A.

AU - Ying, J.

AU - Hood, R. q.

AU - Hen, B.

AU - Jeanloz, R.

AU - Prakapenka, V. B.

AU - Struzhkin, V. v.

AU - Rozenberg, G. kh.

AU - Leonov, I. v.

N1 - The authors thank H. Yang, J. F. Lin, and J. Liu for their assistance in preparations for the experiment, C. Kenney-Benson for assistance with handling Be, and P. Chow for assistance in preparing the XES setup at the beamline. Portions of this work were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation-Earth Sciences (EAR-1634415) and Department of Energy-GeoSciences (DE-FG02-94ER14466). This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. A portion of this work was performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA under Award No. DE-NA0001974, with partial instrumentation funding by the National Science Foundation (NSF). The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Computing support for this work (R.N., A.L., and R.Q.H.) came from the LLNL Computing Grand Challenge program. This work performed under the auspices of the U.S. DOE by LLNL under Contract No. DE-AC52-07NA27344. R.J. acknowledges support from DOE DE-NA0004032 and NSF CMAP 417874-G. This research was supported in part by Israeli Science Foundation Grants No. 1189/14, No. 1552/18, and No. 1748/20. I.V.L. acknowledges support by the state assignment of Minobrnauki of Russia (Theme “Electron” No. 122021000039-4). Theoretical analysis of structural properties was supported by Russian Science Foundation (Project No. 19-72-30043).

PY - 2023

Y1 - 2023

N2 - Iron-bearing oxides undergo a series of pressure-induced electronic, spin, and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission spectroscopy along with density-functional theory+dynamical mean-field theory calculations to characterize the electronic structure and spin states, and crystal-structural properties of wüstite (Fe1-xO)-a basic oxide component of Earth's interior-at high pressure-temperature conditions up to 140 GPa and 2100 K. We find that FeO exhibits complex polymorphism under pressure, with abnormal compression behavior associated with electron-spin and crystallographic phase transitions, and resulting in a substantial change of bulk modulus. Our results reveal the existence of a high-pressure phase characterized by a metallic high-spin state of iron at the pressure-temperature conditions near to those of Earth's core-mantle boundary. The presence of high-spin metallic iron near the mantle can significantly influence the geophysical and geochemical properties of Earth's deep interior.

AB - Iron-bearing oxides undergo a series of pressure-induced electronic, spin, and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission spectroscopy along with density-functional theory+dynamical mean-field theory calculations to characterize the electronic structure and spin states, and crystal-structural properties of wüstite (Fe1-xO)-a basic oxide component of Earth's interior-at high pressure-temperature conditions up to 140 GPa and 2100 K. We find that FeO exhibits complex polymorphism under pressure, with abnormal compression behavior associated with electron-spin and crystallographic phase transitions, and resulting in a substantial change of bulk modulus. Our results reveal the existence of a high-pressure phase characterized by a metallic high-spin state of iron at the pressure-temperature conditions near to those of Earth's core-mantle boundary. The presence of high-spin metallic iron near the mantle can significantly influence the geophysical and geochemical properties of Earth's deep interior.

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U2 - 10.1103/PhysRevB.107.L241103

DO - 10.1103/PhysRevB.107.L241103

M3 - Article

VL - 107

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 24

M1 - L241103

ER -