The stability of FeHx and hydrogen transport at Earth’s core mantle boundary

He, Yu; Kim, Duck Young; Struzhkin, Viktor V.; Geballe, Zachary M.; Prakapenka, Vitali; Mao, Ho-kwang

doi:10.1016/j.scib.2023.06.012

The stability of FeH_x and hydrogen transport at Earth’s core mantle boundary

Journal Article · Mon Jun 12 00:00:00 EDT 2023 · Science Bulletin

DOI:https://doi.org/10.1016/j.scib.2023.06.012· OSTI ID:2423702

He, Yu ^[1]; Kim, Duck Young ^[2]; Struzhkin, Viktor V. ^[3]; Geballe, Zachary M. ^[4]; Prakapenka, Vitali ^[5]; Mao, Ho-kwang ^[3]

Chinese Academy of Sciences (CAS), Guiyang (China). Institute of Geochemistry; Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China)
Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China); Pohang Univ. of Science and Technology (POSTECH) (Korea, Republic of)
Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China)
Carnegie Inst. of Science, Washington, DC (United States). Geophysical Lab.
Univ. of Chicago, IL (United States)

Iron hydride in Earth’s interior can be formed by the reaction between hydrous minerals (water) and iron. Studying iron hydride improves our understanding of hydrogen transportation in Earth’s interior. Our high-pressure experiments found that face-centered cubic (fcc) FeH_x (x≤1) is stable up to 165 GPa, and our ab initio molecular dynamics simulations predicted that fcc FeH_x transforms to a superionic state under lower mantle conditions. In the superionic state, H-ions in fcc FeH become highly diffusive-like fluids with a high diffusion coefficient of ~3.7 × 10^-4cm²s^-1, which is comparable to that in the liquid Fe-H phase. The densities and melting temperatures of fcc FeH_x were systematically calculated. Similar to superionic ice, the extra entropy of diffusive H-ions increases the melting temperature of fcc FeH. Further, the wide stability field of fcc FeH enables hydrogen transport into the outer core to create a potential hydrogen reservoir in Earth’s interior, leaving oxygen-rich patches (ORP) above the core mantle boundary (CMB).

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); National Research Foundation of Korea (NRF); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2423702

Journal Information:: Science Bulletin, Journal Name: Science Bulletin Journal Issue: 14 Vol. 68; ISSN 2095-9273

Publisher:: Elsevier; Science China PressCopyright Statement

Country of Publication:: United States

Language:: English

References (71)

The influence of hydrogen on the seismic properties of solid iron Caracas, Razvan Geophysical Research Letters, Vol. 42, Issue 10 https://doi.org/10.1002/2015GL063478	journal	May 2015
Liquid iron‐hydrogen alloys at outer core conditions by first‐principles calculations Umemoto, Koichiro; Hirose, Kei Geophysical Research Letters, Vol. 42, Issue 18 https://doi.org/10.1002/2015GL065899	journal	September 2015
High-Pressure Geophysical Properties of Fcc Phase FeH _X Thompson, E. C.; Davis, A. H.; Bi, W. Geochemistry, Geophysics, Geosystems, Vol. 19, Issue 1 https://doi.org/10.1002/2017GC007168	journal	January 2018
Chemical Reactions Between Fe and H ₂ O up to Megabar Pressures and Implications for Water Storage in the Earth's Mantle and Core Yuan, Liang; Ohtani, Eiji; Ikuta, Daijo Geophysical Research Letters, Vol. 45, Issue 3 https://doi.org/10.1002/2017GL075720	journal	February 2018
Molecular dynamics of MgSiO3 perovskite at high pressures: Equation of state, structure, and melting transition Belonoshko, Anatoly B. Geochimica et Cosmochimica Acta, Vol. 58, Issue 19 https://doi.org/10.1016/0016-7037(94)90265-8	journal	October 1994
Self-diffusion coefficient of lithium in lithium oxide Oishi, Y.; Kamei, Y.; Akiyama, M. Journal of Nuclear Materials, Vol. 87, Issue 2-3 https://doi.org/10.1016/0022-3115(79)90570-1	journal	December 1979
Preliminary reference Earth model Dziewonski, Adam M.; Anderson, Don L. Physics of the Earth and Planetary Interiors, Vol. 25, Issue 4 https://doi.org/10.1016/0031-9201(81)90046-7	journal	June 1981
Electrical resistivity of fcc phase iron hydrides at high pressures and temperatures Ohta, Kenji; Suehiro, Sho; Hirose, Kei Comptes Rendus Geoscience, Vol. 351, Issue 2-3 https://doi.org/10.1016/j.crte.2018.05.004	journal	February 2019
X-ray diffraction and Mössbauer spectroscopy study of fcc iron hydride FeH at high pressures and implications for the composition of the Earth's core Narygina, Olga; Dubrovinsky, Leonid S.; McCammon, Catherine A. Earth and Planetary Science Letters, Vol. 307, Issue 3-4 https://doi.org/10.1016/j.epsl.2011.05.015	journal	July 2011
Sound velocity measurements in dhcp-FeH up to 70GPa with inelastic X-ray scattering: Implications for the composition of the Earth's core Shibazaki, Yuki; Ohtani, Eiji; Fukui, Hiroshi Earth and Planetary Science Letters, Vol. 313-314 https://doi.org/10.1016/j.epsl.2011.11.002	journal	January 2012
Symmetrization driven spin transition in ε-FeOOH at high pressure Gleason, A. E.; Quiroga, C. E.; Suzuki, A. Earth and Planetary Science Letters, Vol. 379 https://doi.org/10.1016/j.epsl.2013.08.012	journal	October 2013
Stability of a hydrous δ-phase, AlOOH–MgSiO2(OH)2, and a mechanism for water transport into the base of lower mantle Ohira, Itaru; Ohtani, Eiji; Sakai, Takeshi Earth and Planetary Science Letters, Vol. 401 https://doi.org/10.1016/j.epsl.2014.05.059	journal	September 2014
Temperature of Earth's core constrained from melting of Fe and Fe0.9Ni0.1 at high pressures Zhang, Dongzhou; Jackson, Jennifer M.; Zhao, Jiyong Earth and Planetary Science Letters, Vol. 447 https://doi.org/10.1016/j.epsl.2016.04.026	journal	August 2016
Melting experiments on Fe–Fe 3 S system to 254 GPa Mori, Yuko; Ozawa, Haruka; Hirose, Kei Earth and Planetary Science Letters, Vol. 464 https://doi.org/10.1016/j.epsl.2017.02.021	journal	April 2017
Fe–FeO and Fe–Fe3C melting relations at Earth's core–mantle boundary conditions: Implications for a volatile-rich or oxygen-rich core Morard, G.; Andrault, D.; Antonangeli, D. Earth and Planetary Science Letters, Vol. 473 https://doi.org/10.1016/j.epsl.2017.05.024	journal	September 2017
Phase stability and thermal equation of state of δ-AlOOH: Implication for water transportation to the Deep Lower Mantle Duan, Yunfei; Sun, Ningyu; Wang, Siheng Earth and Planetary Science Letters, Vol. 494 https://doi.org/10.1016/j.epsl.2018.05.003	journal	July 2018
Melting curve of iron to 290 GPa determined in a resistance-heated diamond-anvil cell Sinmyo, Ryosuke; Hirose, Kei; Ohishi, Yasuo Earth and Planetary Science Letters, Vol. 510 https://doi.org/10.1016/j.epsl.2019.01.006	journal	March 2019
Strong shear softening induced by superionic hydrogen in Earth's inner core Wang, Wenzhong; Li, Yunguo; Brodholt, John P. Earth and Planetary Science Letters, Vol. 568 https://doi.org/10.1016/j.epsl.2021.117014	journal	August 2021
Melting phase relation of FeHx up to 20GPa: Implication for the temperature of the Earth's core Sakamaki, K.; Takahashi, E.; Nakajima, Y. Physics of the Earth and Planetary Interiors, Vol. 174, Issue 1-4 https://doi.org/10.1016/j.pepi.2008.05.017	journal	May 2009
Stability of Fe–Ni hydride after the reaction between Fe–Ni alloy and hydrous phase (δ-AlOOH) up to 1.2Mbar: Possibility of H contribution to the core density deficit Terasaki, Hidenori; Ohtani, Eiji; Sakai, Takeshi Physics of the Earth and Planetary Interiors, Vol. 194-195 https://doi.org/10.1016/j.pepi.2012.01.002	journal	March 2012
Chemistry and P-V-T equation of state of FeO2H at the base of Earth’s lower mantle and their geophysical implications Tang, Ruilian; Liu, Jin; Kim, Duck Young Science Bulletin, Vol. 66, Issue 19 https://doi.org/10.1016/j.scib.2021.05.010	journal	October 2021
Mid-mantle water transportation implied by the electrical and seismic properties of ε-FeOOH Zhuang, Yukai; Gan, Bo; Cui, Zhongxun Science Bulletin, Vol. 67, Issue 7 https://doi.org/10.1016/j.scib.2021.12.002	journal	April 2022
Compression of iron hydride to 80 GPa and hydrogen in the Earth's inner core: COMPRESSION OF IRON HYDRIDE TO 80 GPA Hirao, Naohisa; Kondo, Tadashi; Ohtani, Eiji Geophysical Research Letters, Vol. 31, Issue 6 https://doi.org/10.1029/2003GL019380	journal	March 2004
Aluminous hydrous mineral δ -AlOOH as a carrier of hydrogen into the core-mantle boundary Sano, Asami; Ohtani, Eiji; Kondo, Tadashi Geophysical Research Letters, Vol. 35, Issue 3 https://doi.org/10.1029/2007GL031718	journal	January 2008
Shock Melting Curve of Iron: A Consensus on the Temperature at the Earth's Inner Core Boundary Li, Jun; Wu, Qiang; Li, Jiabo Geophysical Research Letters, Vol. 47, Issue 15 https://doi.org/10.1029/2020GL087758	journal	August 2020
Strong Sequestration of Hydrogen Into the Earth's Core During Planetary Differentiation Yuan, Liang; Steinle‐Neumann, Gerd Geophysical Research Letters, Vol. 47, Issue 15 https://doi.org/10.1029/2020GL088303	journal	August 2020
Melting of Iron Explored by Electrical Resistance Jump up to 135 GPa Hou, Mingqiang; Liu, Jin; Zhang, Youjun Geophysical Research Letters, Vol. 48, Issue 20 https://doi.org/10.1029/2021GL095739	journal	October 2021
High‐Temperature Equation of State of FeH: Implications for Hydrogen in Earth's Inner Core Tagawa, Shoh; Gomi, Hitoshi; Hirose, Kei Geophysical Research Letters, Vol. 49, Issue 5 https://doi.org/10.1029/2021GL096260	journal	March 2022
High‐Pressure Melting Curve of FeH: Implications for Eutectic Melting Between Fe and Non‐Magnetic FeH Tagawa, Shoh; Helffrich, George; Hirose, Kei Journal of Geophysical Research: Solid Earth, Vol. 127, Issue 6 https://doi.org/10.1029/2022JB024365	journal	June 2022
The iron–water reaction and the evolution of the Earth Fukai, Yuh Nature, Vol. 308, Issue 5955 https://doi.org/10.1038/308174a0	journal	March 1984
Experimental evidence for the existence of iron-rich metal in the Earth's lower mantle Frost, Daniel J.; Liebske, Christian; Langenhorst, Falko Nature, Vol. 428, Issue 6981 https://doi.org/10.1038/nature02413	journal	March 2004
FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles Hu, Qingyang; Kim, Duck Young; Yang, Wenge Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature18018	journal	June 2016
The pyrite-type high-pressure form of FeOOH Nishi, Masayuki; Kuwayama, Yasuhiro; Tsuchiya, Jun Nature, Vol. 547, Issue 7662 https://doi.org/10.1038/nature22823	journal	July 2017
Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones Liu, Jin; Hu, Qingyang; Young Kim, Duck Nature, Vol. 551, Issue 7681 https://doi.org/10.1038/nature24461	journal	November 2017
Site occupancy of interstitial deuterium atoms in face-centred cubic iron Machida, Akihiko; Saitoh, Hiroyuki; Sugimoto, Hidehiko Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6063	journal	September 2014
Stability of hydrous silicate at high pressures and water transport to the deep lower mantle Nishi, M.; Irifune, T.; Tsuchiya, J. Nature Geoscience, Vol. 7, Issue 3 https://doi.org/10.1038/ngeo2074	journal	February 2014
Lower-mantle water reservoir implied by the extreme stability of a hydrous aluminosilicate Pamato, Martha G.; Myhill, Robert; Boffa Ballaran, Tiziana Nature Geoscience, Vol. 8, Issue 1 https://doi.org/10.1038/ngeo2306	journal	December 2014
Experimental evidence for hydrogen incorporation into Earth’s core Tagawa, Shoh; Sakamoto, Naoya; Hirose, Kei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22035-0	journal	May 2021
Superionic effect and anisotropic texture in Earth’s inner core driven by geomagnetic field Sun, Shichuan; He, Yu; Yang, Junyi Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-37376-1	journal	March 2023
The Earth’s core as a reservoir of water Li, Yunguo; Vočadlo, Lidunka; Sun, Tao Nature Geoscience, Vol. 13, Issue 6 https://doi.org/10.1038/s41561-020-0578-1	journal	May 2020
Superionic iron oxide–hydroxide in Earth’s deep mantle Hou, Mingqiang; He, Yu; Jang, Bo Gyu Nature Geoscience, Vol. 14, Issue 3 https://doi.org/10.1038/s41561-021-00696-2	journal	March 2021
Nanosecond X-ray diffraction of shock-compressed superionic water ice Millot, Marius; Coppari, Federica; Rygg, J. Ryan Nature, Vol. 569, Issue 7755 https://doi.org/10.1038/s41586-019-1114-6	journal	May 2019
Superionic iron alloys and their seismic velocities in Earth’s inner core He, Yu; Sun, Shichuan; Kim, Duck Young Nature, Vol. 602, Issue 7896 https://doi.org/10.1038/s41586-021-04361-x	journal	February 2022
Interstitial hydrogen atoms in face-centered cubic iron in the Earth’s core Ikuta, Daijo; Ohtani, Eiji; Sano-Furukawa, Asami Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-43601-z	journal	May 2019
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Key problems of the four-dimensional Earth system Mao, Ho-kwang; Mao, Wendy L. Matter and Radiation at Extremes, Vol. 5, Issue 3 https://doi.org/10.1063/1.5139023	journal	May 2020
Dynamical stability of Fe-H in the Earth's mantle and core regions Isaev, Eyvaz I.; Skorodumova, Natalia V.; Ahuja, Rajeev Proceedings of the National Academy of Sciences, Vol. 104, Issue 22 https://doi.org/10.1073/pnas.0609701104	journal	May 2007
Dehydrogenation of goethite in Earth’s deep lower mantle Hu, Qingyang; Kim, Duck Young; Liu, Jin Proceedings of the National Academy of Sciences, Vol. 114, Issue 7 https://doi.org/10.1073/pnas.1620644114	journal	January 2017
Metallic iron limits silicate hydration in Earth’s transition zone Zhu, Feng; Li, Jie; Liu, Jiachao Proceedings of the National Academy of Sciences, Vol. 116, Issue 45 https://doi.org/10.1073/pnas.1908716116	journal	October 2019
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium Prakapenka, V. B.; Kubo, A.; Kuznetsov, A. High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802050718	journal	September 2008
Water transport to the core–mantle boundary Walter, Michael J. National Science Review, Vol. 8, Issue 4 https://doi.org/10.1093/nsr/nwab007	journal	January 2021
When water meets iron at Earth's core–mantle boundary Mao, Ho-Kwang; Hu, Qingyang; Yang, Liuxiang National Science Review, Vol. 4, Issue 6 https://doi.org/10.1093/nsr/nwx109	journal	September 2017
Distribution, cycling and impact of water in the Earth's interior Ni, Huaiwei; Zheng, Yong-Fei; Mao, Zhu National Science Review, Vol. 4, Issue 6 https://doi.org/10.1093/nsr/nwx130	journal	October 2017
The role of water in Earth's mantle Ohtani, Eiji National Science Review, Vol. 7, Issue 1 https://doi.org/10.1093/nsr/nwz071	journal	June 2019
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Melting and critical superheating Belonoshko, A. B.; Skorodumova, N. V.; Rosengren, A. Physical Review B, Vol. 73, Issue 1 https://doi.org/10.1103/PhysRevB.73.012201	journal	January 2006
New Iron Hydrides under High Pressure Pépin, Charles M.; Dewaele, Agnès; Geneste, Grégory Physical Review Letters, Vol. 113, Issue 26 https://doi.org/10.1103/PhysRevLett.113.265504	journal	December 2014
Thermodynamic parameters in the Earth as determined from seismic profiles Brown, J. M.; Shankland, T. J. Geophysical Journal International, Vol. 66, Issue 3 https://doi.org/10.1111/j.1365-246X.1981.tb04891.x	journal	September 1981
Melting of Iron at Earth's Inner Core Boundary Based on Fast X-ray Diffraction Anzellini, S.; Dewaele, A.; Mezouar, M. Science, Vol. 340, Issue 6131 https://doi.org/10.1126/science.1233514	journal	April 2013
Low Core-Mantle Boundary Temperature Inferred from the Solidus of Pyrolite Nomura, R.; Hirose, K.; Uesugi, K. Science, Vol. 343, Issue 6170 https://doi.org/10.1126/science.1248186	journal	January 2014
High-Pressure Chemistry of Hydrogen in Metals: In Situ Study of Iron Hydride Badding, J. V.; Hemley, R. J.; Mao, H. K. Science, Vol. 253, Issue 5018 https://doi.org/10.1126/science.253.5018.421	journal	July 1991
Hydrogen Partitioning into Molten Iron at High Pressure: Implications for Earth's Core Okuchi, Takuo Science, Vol. 278, Issue 5344 https://doi.org/10.1126/science.278.5344.1781	journal	December 1997
Evidence for primordial water in Earth’s deep mantle Hallis, Lydia J.; Huss, Gary R.; Nagashima, Kazuhide Science, Vol. 350, Issue 6262 https://doi.org/10.1126/science.aac4834	journal	November 2015
Large gem diamonds from metallic liquid in Earth’s deep mantle Smith, Evan M.; Shirey, Steven B.; Nestola, Fabrizio Science, Vol. 354, Issue 6318 https://doi.org/10.1126/science.aal1303	journal	December 2016
Hydration and Dehydration in Earth's Interior Ohtani, Eiji Annual Review of Earth and Planetary Sciences, Vol. 49, Issue 1 https://doi.org/10.1146/annurev-earth-080320-062509	journal	May 2021
Nutations of the Earth Mathews, P. M.; Shapiro, I. I. Annual Review of Earth and Planetary Sciences, Vol. 20, Issue 1 https://doi.org/10.1146/annurev.ea.20.050192.002345	journal	May 1992
The Redox State of Earth's Mantle Frost, Daniel J.; McCammon, Catherine A. Annual Review of Earth and Planetary Sciences, Vol. 36, Issue 1 https://doi.org/10.1146/annurev.earth.36.031207.124322	journal	May 2008
The effects of ferromagnetism and interstitial hydrogen on the equation of states of hcp and dhcp FeHx: Implications for the Earth's inner core age Gomi, Hitoshi; Fei, Yingwei; Yoshino, Takashi American Mineralogist, Vol. 103, Issue 8 https://doi.org/10.2138/am-2018-6295	journal	August 2018
Stability of fcc phase FeH to 137 GPa Kato, Chie; Umemoto, Koichiro; Ohta, Kenji American Mineralogist, Vol. 105, Issue 6 https://doi.org/10.2138/am-2020-7153	journal	June 2020

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The stability of FeHx and hydrogen transport at Earth’s core mantle boundary

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