First-Principles Calculation on Crystal Structure and Elastic Properties of  Py-FeO<sub>2</sub>, Py-FeOOH and ε-FeOOH under High Pressures

GU Xiaoyu; LIU Lei

doi:10.11858/gywlxb.20210789

Volume 36 Issue 1

Jan 2022

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Chinese Journal of High Pressure Physics > 2022 > 36(1): 012201.

GU Xiaoyu, LIU Lei. First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO2, Py-FeOOH and ε-FeOOH under High Pressures[J]. Chinese Journal of High Pressure Physics, 2022, 36(1): 012201. doi: 10.11858/gywlxb.20210789

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GU Xiaoyu, LIU Lei. First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO₂, Py-FeOOH and ε-FeOOH under High Pressures[J]. Chinese Journal of High Pressure Physics, 2022, 36(1): 012201. doi: 10.11858/gywlxb.20210789

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First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO₂, Py-FeOOH and ε-FeOOH under High Pressures

doi: 10.11858/gywlxb.20210789

GU Xiaoyu,
LIU Lei^{*
,
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The United Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, CEA, Beijing 100089, China

Received Date: 10 May 2021
Rev Recd Date: 15 Jun 2020

Abstract

Abstract

Py-FeO₂, Py-FeOOH and ε-FeOOH are important components of mantle and core-mantle boundary. Their physical evolution characteristics at high temperature and high pressure are important for understanding the composition, structure and dynamic process of mantle. The crystal structures and elastic properties of Py-FeO₂ and Py-FeOOH at 0−350 GPa and ε-FeOOH at 0−170 GPa were calculated by first principles in this study. The Py-FeO₂and Py-FeOOH belong to the cubic crystal system, their lattice constants decrease gradually with increasing pressure. The ε-FeOOH belongs to orthorhombic crystal system, and its lattice constants decrease with increasing pressure, however, a and b axes bump up at 33 GPa, while c axis swoop at 33 GPa. The cell densities of Py-FeO₂, Py-FeOOH and ε-FeOOH increase with pressure, and the relative cell density among these three phases is Py-FeO₂ > Py-FeOOH > ε-FeOOH. The bulk moduli of Py-FeO₂, Py-FeOOH and ε-FeOOH increase linearly with pressure, and the shear moduli of Py-FeO₂ and Py-FeOOH increase linearly with pressure, but the shear modulus of ε-FeOOH mutates at 33 GPa. Py-FeO₂ has the highest bulk modulus, and Py-FeOOH and ε-FeOOH have almost the same bulk modulus at high pressures. In addition, Py-FeO₂ has the largest shear modulus, and ε-FeOOH has the smallest shear modulus. The compression wave velocities of Py-FeO₂, Py-FeOOH and ε-FeOOH decrease gradually with the increasing pressure, while the shear wave velocities of Py-FeO₂ increase gradually with the increasing pressure. The shear wave velocity of Py-FeOOH decreases with the increasing depth in the range of 0−2000 km, and the variation is small in the range of 2000−6000 km (5.8 km/s < v_s < 6.0 km/s). The shear wave velocities of ε-FeOOH mutate at 33 GPa (about 900 km depth). The wave velocity of ε-FeOOH is the lowest, while that of Py-FeO₂ is the highest. Based on comprehensive theoretical calculations, it is found that Py-FeO₂ and Py-FeOOH have the high density and low wave velocity characteristics, which are consistent with the properties of the mantle ultra-low velocity zone (ULVZs). Py-FeO₂ and Py-FeOOH may enrich and sink to the core-mantle boundary after formation, becoming the source of the ULVZs. The hydrogen bond symmetry of ε-FeOOH under 33 GPa may affect the crystal structure of ε-FeOOH, the atomic interactions of ε-FeOOH, and then the elastic properties and seismic wave velocity of ε-FeOOH.
- ε-FeOOH,
- Py-FeOOH,
- Py-FeO₂,
- crystal structure,
- elastic properties,
- first-principles calculation

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References(50)

References

[1]	SCHMIDT M W, POLI S. 4.19-devolatilization during subduction [J]. Treatise on Geochemistry (2nd ed), 2014, 4: 669–701. doi: 10.1016/B978-0-08-095975-7.00321-1
[2]	POLI S, SCHMIDT M W. Petrology of subducted slabs [J]. Annual Review of Earth & Planetary Sciences, 2002, 30: 207–235.
[3]	LIN Y H, HU Q Y, MENG Y, et al. Evidence for the stability of ultrahydrous stishovite in Earth’s lower mantle [J]. Proceedings of the National Academy of Sciences, 2019, 117(1): 184–189.
[4]	LI Y, VOADLO L, SUN T, et al. The Earth’s core as a reservoir of water [J]. Nature Geoscience, 2020, 13(6): 1–6.
[5]	HU Q Y, KIM D Y, YANG W G, et al. FeO₂ and FeOOH under deep lower-mantle conditions and Earth’s oxygen-hydrogen cycles [J]. Nature, 2016, 534(7606): 241–244. doi: 10.1038/nature18018
[6]	HU Q Y, KIM D Y, LIU J, et al. Dehydrogenation of goethite in Earth’s deep lower mantle [J]. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114(7): 1498. doi: 10.1073/pnas.1620644114
[7]	NISHI M, KUWAYAMA Y, TSUCHIYA J, et al. The pyrite-type high-pressure form of FeOOH [J]. Nature, 2017, 547(7662): 205–208. doi: 10.1038/nature22823
[8]	BO G J, KIM D Y, JI H S. Metal-insulator transition and the role of electron correlation in FeO₂ [J]. Physical Review B, 2017, 95: 075144. doi: 10.1103/PhysRevB.95.075144
[9]	ZHANG X L, NIU Z W, TANG M, et al. First-principles thermoelasticity and stability of pyrite-type FeO₂ under high pressure and temperature [J]. Journal of Alloys & Compounds, 2017, 719: 42–46.
[10]	HUANG S X, QIN S, WU X. Elasticity and anisotropy of the pyrite-type FeO₂H-FeO₂ system in Earth’s lowermost mantle [J]. Journal of Earth Science, 2019, 30: 1293–1301.
[11]	LIU J, HU Q Y, KIM D Y, et al. Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones [J]. Nature, 2017, 551(7681): 494–497. doi: 10.1038/nature24461
[12]	YUAN L, OHTANI E, IKUTA D, et al. Chemical reactions between Fe and H₂O up to megabar pressures and implications for water storage in the Earth’s mantle and core [J]. Geophysical Research Letters, 2018, 45(3): 1330–1338. doi: 10.1002/2017GL075720
[13]	ZHUANG Y K, CUI Z X, ZHANG D Z, et al. Experimental evidence for partially dehydrogenated ε-FeOOH [J]. Crystals, 2019, 9(7): 356. doi: 10.3390/cryst9070356
[14]	DENG J, KARKI B B, GHOSH D B, et al. First-principles study of FeO₂H_x solid and melt system at high pressures: implications for ultralow-velocity zones [J]. Journal of Geophysical Research: Solid Earth, 2019, 124(5): 4566–4575.
[15]	HOU M Q, HE Y, JANG B G, et al. Superionic iron oxide-hydroxide in Earth’s deep mantle [J]. Nature Geoscience, 2021, 14: 174–178. doi: 10.1038/s41561-021-00696-2
[16]	THOMPSON E C, CAMPBELL A J, TSUCHIYA J. Elastic properties of the pyrite-type FeOOH-AlOOH system from first principles calculations [J]. Geochemistry Geophysics Geosystems, 2021.
[17]	BENDELIANI N A, BANEYEVA M I, PORYVKIN D S. Synthesis of new modification of FeO(OH), stable at high pressurere [J]. Geochemistry International, 1972, 9: 589–590.
[18]	PERNET M, JOUBERT J C, BERTHET-COLOMINAS C. Etude par diffraction neutronique de la forme haute pression de FeOOH [J]. Solid State Communications, 1975, 17(12): 1505–1510. doi: 10.1016/0038-1098(75)90983-7
[19]	CHENAVAS J, JOUBERT J C, CAPPONI J J, et al. Synthese de nouvelles phases denses d'oxyhydroxydes M³⁺OOH des metaux de la premiere serie de transition, en milieu hydrothermal à tres haute pression [J]. Journal of Solid State Chemistry, 1973, 6(1): 1–15. doi: 10.1016/0022-4596(73)90199-0
[20]	BOLOTINA N B, MOLCHANOV V N, DYUZHEVA T I, et al. Single-crystal structures of high-pressure phases FeOOH, FeOOD, and GaOOH [J]. Crystallography Reports, 2008, 53(6): 960–965. doi: 10.1134/S1063774508060084
[21]	MAJZLAN J, GREVEL K D, NAVROTSKY A. Thermodynamics of Fe oxides: Part Ⅱ. enthalpies of formation and relative stability of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe₂O₃) [J]. American Mineralogist, 2003, 88(5/6): 855–859. doi: 10.2138/am-2003-5-614
[22]	GLEASON A E, JEANLOZ R, KUNZ M. Pressure-temperature stability studies of FeOOH using X-ray diffraction [J]. American Mineralogist, 2008, 93(11/12): 1882–1885. doi: 10.2138/am.2008.2942
[23]	SUZUKI A. High-pressure X-ray diffraction study of ε-FeOOH [J]. Physics and Chemistry of Minerals, 2009, 37(3): 153–157.
[24]	SUZUKI A. Pressure-volume-temperature equation of state of ε-FeOOH to 11 GPa and 700 K [J]. Journal of Mineralogical and Petrological Sciences, 2016, 111(6): 420–424. doi: 10.2465/jmps.160719c
[25]	OTTE K, ENTCHEVA R, SCHMAHL W W, et al. Pressure-induced structural and electronic transitions in FeOOH from first principles [J]. Physical Review B, 2009, 80(20): 205116. doi: 10.1103/PhysRevB.80.205116
[26]	GLEASON A E, QUIROGA C E, SUZUKI A, et al. Symmetrization driven spin transition in ε-FeOOH at high pressure [J]. Earth and Planetary Science Letters, 2013, 379: 49–55. doi: 10.1016/j.jpgl.2013.08.012
[27]	THOMPSON E C, CAMPBELL A J, TSUCHIYA J. Elasticity of ε-FeOOH: seismic implications for Earth’s lower mantle [J]. Journal of Geophysical Research: Solid Earth, 2017, 122(7): 5038–5047. doi: 10.1002/2017JB014168
[28]	THOMPSON E C, DAVIS A H, NIGEL M B, et al. Phase transitions in ε-FeOOH at high pressure and ambient temperature [J]. American Mineralogist, 2020, 105(12): 1769–1777. doi: 10.2138/am-2020-7468
[29]	HU Y, KIEFER B, PLONKA A, et al. Compressional behavior of end-member and aluminous iron-bearing diopside at high pressure from single-crystal X-ray diffraction and first principles calculations [J]. Physics and Chemistry of Minerals, 2019, 46(10): 977–986. doi: 10.1007/s00269-019-01056-8
[30]	MONSERRAT B, MARTINEZ-CANALES M, NEEDS R J, et al. Helium-iron compounds at terapascal pressures [J]. Physical Review Letters, 2018, 121(1): 015301. doi: 10.1103/PhysRevLett.121.015301
[31]	KVASHNIN A G, KRUGLOV I A, SEMENOK D V, et al. Iron superhydrides FeH₅ and FeH₆: stability, electronic properties, and superconductivity [J]. The Journal of Physical Chemistry C, 2018, 122(8): 4731–4736. doi: 10.1021/acs.jpcc.8b01270
[32]	ZHANG J, HAO B, ZHANG X, et al. The influence of microstructure and emissivity of NiO-Doped Fe₃O₄ spinel structure on near-and middle-infrared radiation [C]//LI B, LI J, IKHMAYIES S, et al. Characterization of Minerals, Metals, and Materials, 2019: 69−77 .
[33]	CUI W Y, ZHANG Y B, CHEN J H, et al. Comparative study on surface structure, electronic properties of sulfide and oxide minerals: a first-principles perspective [J]. Minerals, 2019, 9(6): 329. doi: 10.3390/min9060329
[34]	LU L, YU S. Metal distribution in iron-nickel sulfide mineral pentlandite: first-principles study [J]. Chemical Physics Letters, 2019, 736: 136786. doi: 10.1016/j.cplett.2019.136786
[35]	DENG Z, TONG X, HUANG L, et al. Density functional theory study of H₂O adsorption on different sphalerite surfaces [J]. Physicochemical Problems of Mineral Processing, 2019, 55(1): 82–88.
[36]	KUROKI Y, KAWANO S, IIKUBO S, et al. First-principles study of chemical driving force for face centered cubic to hexagonal close packed martensitic transformation in hydrogen-charged iron [J]. Metallurgical and Materials Transactions A, 2019, 50: 3019–3023.
[37]	SANTOS P, COUTINHO J, ÖBERG S. First-principles calculations of iron-hydrogen reactions in silicon [J]. Journal of Applied Physics, 2018, 123(24): 245703. doi: 10.1063/1.5039647
[38]	SONG Y L, HE K H, SUN J, et al. Effects of iron spin transition on the electronic structure, thermal expansivity and lattice thermal conductivity of ferropericlase: a first principles study [J]. Scientific Reports, 2019, 9(1): 4172. doi: 10.1038/s41598-019-40454-4
[39]	LEONOV I, ROZENBERG G K, ABRIKOSOV I A. Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe₂O₃under ultra-high pressures [J]. NPJ Computational Materials, 2019, 5(1): 1–7. doi: 10.1038/s41524-019-0225-9
[40]	CLARK S J, SEGALLII M D, PICKARDII C J, et al. First principles methods using CASTEP [J]. Zeitschrift fur Kristallographie-Crystalline Materials, 2005, 220: 567–570. doi: 10.1524/zkri.220.5.567.65075
[41]	LIU L, YANG L X, YANG G S, et al. The effect of Fe on crystal structure and elasticity superhydous phase H under high pressure by first-principles calculations [J]. Annals of Geophysics, 2020, 63(6): PE672.
[42]	LIU L, YI L, LIU H, et al. First principles calculation of the nonhydrostatic effects on structure and Raman frequency of 3C-SiC [J]. Scientific Reports, 2018, 8(1): 11279. doi: 10.1038/s41598-018-29666-2
[43]	LIU L, YI L, LIU H, et al. The structure and elasticity of phase B silicates under high pressure by first principles simulation [J]. Physics B, 2018, 27(4): 047402.
[44]	GONCHAROV A F, STRUZHKIN V V, SOMAYAZULU M S, et al. Compression of ice to 210 gigapascals: infrared evidence for a symmetric hydrogen-bonded phase [J]. Science, 1996, 273(5272): 218–220. doi: 10.1126/science.273.5272.218
[45]	TSUCHIYA J. First-principles study of hydrogen bond symmetrization of phase D under high pressure [J]. American Mineralogist, 2005, 90(1): 44–49. doi: 10.2138/am.2005.1628
[46]	SANO-FURUKAWA A, KOMATSU K, VANPETEGHEM C B, et al. Neutron diffraction study of δ-AlOOD at high pressure and its implication for symmetrization of the hydrogen bond [J]. American Mineralogist, 2008, 93(10): 1558–1567. doi: 10.2138/am.2008.2849
[47]	ERREA I, CALANDRA M, PICKARD C J, et al. Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system [J]. Nature, 2016, 532: 81–84. doi: 10.1038/nature17175
[48]	TSUCHIYA J, TSUCHIYA T. First-principles prediction of a high-pressure hydrous phase of AlOOH [J]. Physical Review B, 2011, 83(5): 054115. doi: 10.1103/PhysRevB.83.054115
[49]	HILL R. The elastic behaviour of a crystalline aggregate [J]. Proceedings of the Physical Society, 1952, 65(5): 349–354. doi: 10.1088/0370-1298/65/5/307
[50]	NYE J F. Physical properties of crystals: their representation by tensors and matrices [M]. Oxford: Clarendon Press, 1957.

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First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO₂, Py-FeOOH and ε-FeOOH under High Pressures

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First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO2, Py-FeOOH and ε-FeOOH under High Pressures

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First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO₂, Py-FeOOH and ε-FeOOH under High Pressures