Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

Wang, Renhai; Sun, Yang; Wentzcovitch, Renata M.; Zheng, Feng; Fang, Yimei; Wu, Shunqing; Lin, Zijing; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1088/1367-2630/ac0287

Title: Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

Journal Article · 16 June 2021 · New Journal of Physics

DOI: https://doi.org/10.1088/1367-2630/ac0287 · OSTI ID:1835405

Wang, Renhai;

; Wentzcovitch, Renata M.; Zheng, Feng; Fang, Yimei;

; Lin, Zijing;

; Ho, Kai-Ming

Abstract Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe–O, Mg–O, and Fe–Mg binary systems under pressure have been investigated, there are still very few studies of the Fe–Mg–O ternary system at relevant Earth’s core and super-Earth’s mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe _x Mg _y O _z phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg ₂ O ₄ , Fe ₂ MgO _4, and FeMg ₃ O ₄ with lower enthalpy than any known combination of Fe–Mg–O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe–Mg–O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.

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Sponsoring Organization:: USDOE

OSTI ID:: 1835405

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Journal Issue: 6 Vol. 23; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (53)

Stability of B2-type FeS at Earth's inner core pressures: Stability of B2-FeS at Core Pressures Gavryushkin, Pavel N.; Popov, Zakhar I.; Litasov, Konstantin D. Geophysical Research Letters, Vol. 43, Issue 16 https://doi.org/10.1002/2016gl069374	journal	August 2016
High-pressure phase transformations in the MgFe 2 O 4 and Fe 2 O 3 -MgSiO 3 systems Andrault, D.; Bolfan-Casanova, N. Physics and Chemistry of Minerals, Vol. 28, Issue 3 https://doi.org/10.1007/s002690000149	journal	April 2001
Composition of the core, I. Solubility of oxygen in molten iron at high temperatures Ohtani, E.; Ringwood, A. E. Earth and Planetary Science Letters, Vol. 71, Issue 1 https://doi.org/10.1016/0012-821x(84)90054-2	journal	November 1984
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Properties of iron alloys under the Earth's core conditions Morard, Guillaume; Andrault, Denis; Antonangeli, Daniele Comptes Rendus Geoscience, Vol. 346, Issue 5-6 https://doi.org/10.1016/j.crte.2014.04.007	journal	May 2014
Phase transitions in MgSiO3 post-perovskite in super-Earth mantles Umemoto, Koichiro; Wentzcovitch, Renata M.; Wu, Shunqing Earth and Planetary Science Letters, Vol. 478 https://doi.org/10.1016/j.epsl.2017.08.032	journal	November 2017
Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties van den Berg, A. P.; Yuen, D. A.; Umemoto, K. Icarus, Vol. 317 https://doi.org/10.1016/j.icarus.2018.08.016	journal	January 2019
Volume–temperature relationship for iron at 330GPa and the Earth's core density deficit Shanker, J.; Singh, B. P.; Srivastava, S. K. Physics of the Earth and Planetary Interiors, Vol. 147, Issue 4 https://doi.org/10.1016/j.pepi.2004.07.006	journal	December 2004
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Composition and temperature of the Earth’s core constrained by combining ab initio calculations and seismic data Alfè, D.; Gillan, M. J.; Price, G. D. Earth and Planetary Science Letters, Vol. 195, Issue 1-2 https://doi.org/10.1016/s0012-821x(01)00568-4	journal	January 2002
Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model Ren, Shang; Sun, Yang; Zhang, Feng ACS Nano, Vol. 14, Issue 6 https://doi.org/10.1021/acsnano.0c00250	journal	June 2020
Iron silicides at pressures of the Earth's inner core: IRON SILICIDES AT PRESSURES OF THE EARTH Zhang, Feiwu; Oganov, Artem R. Geophysical Research Letters, Vol. 37, Issue 2 https://doi.org/10.1029/2009gl041224	journal	January 2010
Elasticity and constitution of the Earth's interior Birch, Francis Journal of Geophysical Research, Vol. 57, Issue 2 https://doi.org/10.1029/jz057i002p00227	journal	June 1952
Density and composition of mantle and core Birch, Francis Journal of Geophysical Research, Vol. 69, Issue 20 https://doi.org/10.1029/jz069i020p04377	journal	October 1964
Materials discovery at high pressures Zhang, Lijun; Wang, Yanchao; Lv, Jian Nature Reviews Materials, Vol. 2, Issue 4 https://doi.org/10.1038/natrevmats.2017.5	journal	February 2017
Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core Vočadlo, Lidunka; Alfè, Dario; Gillan, M. J. Nature, Vol. 424, Issue 6948 https://doi.org/10.1038/nature01829	journal	July 2003
Evidence for an oxygen-depleted liquid outer core of the Earth Huang, Haijun; Fei, Yingwei; Cai, Lingcang Nature, Vol. 479, Issue 7374 https://doi.org/10.1038/nature10621	journal	November 2011
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
Structural complexity of simple Fe2O3 at high pressures and temperatures Bykova, E.; Dubrovinsky, L.; Dubrovinskaia, N. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10661	journal	February 2016
Structure prediction drives materials discovery Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang Nature Reviews Materials, Vol. 4, Issue 5 https://doi.org/10.1038/s41578-019-0101-8	journal	April 2019
‘Crystal Genes’ in Metallic Liquids and Glasses Sun, Yang; Zhang, Feng; Ye, Zhuo Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23734	journal	March 2016
Novel stable compounds in the Mg–O system under high pressure Zhu, Qiang; Oganov, Artem R.; Lyakhov, Andriy O. Physical Chemistry Chemical Physics, Vol. 15, Issue 20 https://doi.org/10.1039/c3cp50678a	journal	January 2013
Iron–magnesium compounds under high pressure Gao, Pengyue; Su, Chuanxun; Shao, Sen New Journal of Chemistry, Vol. 43, Issue 44 https://doi.org/10.1039/c9nj02804h	journal	January 2019
Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth’s core Alfè, D.; Gillan, M. J.; Price, G. D. The Journal of Chemical Physics, Vol. 116, Issue 16 https://doi.org/10.1063/1.1464121	journal	April 2002
The Inorganic Crystal Structure Database (ICSD)—Present and Future Hellenbrandt, Mariette Crystallography Reviews, Vol. 10, Issue 1 https://doi.org/10.1080/08893110410001664882	journal	January 2004
Effective potentials for quasicrystals from ab-initio data Brommer, P.; Gähler, F. Philosophical Magazine, Vol. 86, Issue 6-8 https://doi.org/10.1080/14786430500333349	journal	February 2006
First-principles modelling of Earth and planetary materials at high pressures and temperatures Gillan, M. J.; Alfè, D.; Brodholt, J. Reports on Progress in Physics, Vol. 69, Issue 8 https://doi.org/10.1088/0034-4885/69/8/r03	journal	July 2006
An adaptive genetic algorithm for crystal structure prediction Wu, S. Q.; Ji, M.; Wang, C. Z. Journal of Physics: Condensed Matter, Vol. 26, Issue 3 https://doi.org/10.1088/0953-8984/26/3/035402	journal	December 2013
Computational searches for iron oxides at high pressures Weerasinghe, Gihan L.; Pickard, Chris J.; Needs, R. J. Journal of Physics: Condensed Matter, Vol. 27, Issue 45 https://doi.org/10.1088/0953-8984/27/45/455501	journal	October 2015
Potfit: effective potentials from ab initio data Brommer, Peter; Gähler, Franz Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3 https://doi.org/10.1088/0965-0393/15/3/008	journal	March 2007
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/physrevb.13.5188	journal	June 1976
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys Foiles, S. M.; Baskes, M. I.; Daw, M. S. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/physrevb.33.7983	journal	June 1986
Origins of the universal binding-energy relation Banerjea, Amitava; Smith, John R. Physical Review B, Vol. 37, Issue 12 https://doi.org/10.1103/physrevb.37.6632	journal	April 1988
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
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
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/physrevb.69.144113	journal	April 2004
Atomistic cluster alignment method for local order mining in liquids and glasses Fang, X. W.; Wang, C. Z.; Yao, Y. X. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/physrevb.82.184204	journal	November 2010
Computational searches for iron carbide in the Earth's inner core Weerasinghe, Gihan L.; Needs, R. J.; Pickard, Chris J. Physical Review B, Vol. 84, Issue 17 https://doi.org/10.1103/physrevb.84.174110	journal	November 2011
Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm Zhao, X.; Nguyen, M. C.; Zhang, W. Y. Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/physrevlett.112.045502	journal	January 2014
Equation of State of Liquid Iron under Extreme Conditions Kuwayama, Yasuhiro; Morard, Guillaume; Nakajima, Yoichi Physical Review Letters, Vol. 124, Issue 16 https://doi.org/10.1103/physrevlett.124.165701	journal	April 2020
Molecular Geometry Optimization with a Genetic Algorithm Deaven, D. M.; Ho, K. M. Physical Review Letters, Vol. 75, Issue 2 https://doi.org/10.1103/physrevlett.75.288	journal	July 1995
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
In Situ X-Ray Study of Thermal Expansion and Phase Transition of Iron at Multimegabar Pressure Dubrovinsky, L. S.; Saxena, S. K.; Tutti, F. Physical Review Letters, Vol. 84, Issue 8 https://doi.org/10.1103/physrevlett.84.1720	journal	February 2000
Quasihydrostatic Equation of State of Iron above 2 Mbar Dewaele, Agnès; Loubeyre, Paul; Occelli, Florent Physical Review Letters, Vol. 97, Issue 21 https://doi.org/10.1103/physrevlett.97.215504	journal	November 2006
Ab initio exploration of post-PPV transitions in low-pressure analogs of MgSiO 3 Umemoto, Koichiro; Wentzcovitch, Renata M. Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.123601	journal	December 2019
Complex alloy structures regarded as sphere packings. I. Definitions and basic principles Frank, F. C.; Kasper, J. S. Acta Crystallographica, Vol. 11, Issue 3 https://doi.org/10.1107/s0365110x58000487	journal	March 1958
Iron Partitioning in Earth's Mantle: Toward a Deep Lower Mantle Discontinuity Badro, J. Science, Vol. 300, Issue 5620 https://doi.org/10.1126/science.1081311	journal	April 2003
The Structure of Iron in Earth's Inner Core Tateno, S.; Hirose, K.; Ohishi, Y. Science, Vol. 330, Issue 6002 https://doi.org/10.1126/science.1194662	journal	October 2010
Phase Transition of FeO and Stratification in Earth's Outer Core Ozawa, H.; Takahashi, F.; Hirose, K. Science, Vol. 334, Issue 6057 https://doi.org/10.1126/science.1208265	journal	November 2011
Oxygen fugacities of extrasolar rocks: Evidence for an Earth-like geochemistry of exoplanets Doyle, Alexandra E.; Young, Edward D.; Klein, Beth Science, Vol. 366, Issue 6463 https://doi.org/10.1126/science.aax3901	journal	October 2019
Composition and State of the Core Hirose, Kei; Labrosse, Stéphane; Hernlund, John Annual Review of Earth and Planetary Sciences, Vol. 41, Issue 1 https://doi.org/10.1146/annurev-earth-050212-124007	journal	May 2013
Effects of high pressure and high temperature on cation ordering in magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder diffraction up to 1430 K and 6 GPa Antao, S. M. American Mineralogist, Vol. 90, Issue 10 https://doi.org/10.2138/am.2005.1797	journal	October 2005

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