Phase transitions in MgSiO3 post-perovskite in super-Earth mantles

Umemoto, Koichiro; Wentzcovitch, Renata M.; Wu, Shunqing; Ji, Min; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1016/j.epsl.2017.08.032

Title: Phase transitions in MgSiO₃ post-perovskite in super-Earth mantles

Journal Article · Wed Nov 15 00:00:00 EST 2017 · Earth and Planetary Science Letters

DOI:https://doi.org/10.1016/j.epsl.2017.08.032· OSTI ID:1464467

Umemoto, Koichiro ^[1]; Wentzcovitch, Renata M. ^[2]; Wu, Shunqing ^[3]; Ji, Min ^[4]; Wang, Cai-Zhuang ^[4]; Ho, Kai-Ming ^[4]

Tokyo Inst. of Technology, Tokyo (Japan). Earth-Life Science Inst.; Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Earth Sciences; Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Columbia Univ., New York, NY (United States). Dept. of Applied Physics and Applied Mathematics; Columbia Univ., New York, NY (United States). Dept. of Earth and Environmental Sciences; Columbia Univ., New York, NY (United States). Lamont–Doherty Earth Observatory
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Xiamen Univ., Xiamen (China). Dept. of Physics
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy

The highest pressure form of the major Earth-forming mantle silicate is MgSiO₃ post-perovskite (PPv). Understanding the fate of PPv at TPa pressures is the first step for understanding the mineralogy of super-Earths-type exoplanets, arguably the most interesting for their similarities with Earth. Modeling their internal structure requires knowledge of stable mineral phases, their properties under compression, and major element abundances. Several studies of PPv under extreme pressures support the notion that a sequence of pressure induced dissociation transitions produce the elementary oxides SiO₂ and MgO as the ultimate aggregation form at ~3 TPa. However, none of these studies have addressed the problem of mantle composition, particularly major element abundances usually expressed in terms of three main variables, the Mg/Si and Fe/Si ratios and the Mg#, as in the Earth. Here we show that the critical compositional parameter, the Mg/Si ratio, whose value in the Earth’s mantle is still debated, is a vital ingredient for modeling phase transitions and internal structure of super-Earth mantles. Specifically, we have identified new sequences of phase transformations, including new recombination reactions that depend decisively on this ratio. This is a new level of complexity that has not been previously addressed, but proves essential for modeling the nature and number of internal layers in these rocky mantles.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 1047629; 1319368; 1348066; 11004165; AC02-07CH11358

OSTI ID:: 1464467

Alternate ID(s):: OSTI ID: 1463298; OSTI ID: 1495541

Report Number(s):: IS-J-9482; PII: S0012821X1730479X; TRN: US1902387

Journal Information:: Earth and Planetary Science Letters, Vol. 478, Issue C; ISSN 0012-821X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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References (56)

From stellar to planetary composition: Galactic chemical evolution of Mg/Si mineralogical ratio Adibekyan, V.; Santos, N. C.; Figueira, P. Astronomy & Astrophysics, Vol. 581 https://doi.org/10.1051/0004-6361/201527059	journal	September 2015
The Compositional Diversity of Extrasolar Terrestrial Planets. i. in situ Simulations Bond, Jade C.; O'Brien, David P.; Lauretta, Dante S. The Astrophysical Journal, Vol. 715, Issue 2 https://doi.org/10.1088/0004-637X/715/2/1050	journal	May 2010
Kepler-62: A Five-Planet System with Planets of 1.4 and 1.6 Earth Radii in the Habitable Zone Borucki, W. J.; Agol, E.; Fressin, F. Science, Vol. 340, Issue 6132 https://doi.org/10.1126/science.1234702	journal	April 2013
Layered convection induced by phase transitions Christensen, Ulrich R.; Yuen, David A. Journal of Geophysical Research, Vol. 90, Issue B12 https://doi.org/10.1029/JB090iB12p10291	journal	January 1985
Experimental evidence for a phase transition in magnesium oxide at exoplanet pressures Coppari, F.; Smith, R. F.; Eggert, J. H. Nature Geoscience, Vol. 6, Issue 11 https://doi.org/10.1038/ngeo1948	journal	September 2013
The composition and geotherm of the lower mantle: constraints from the elasticity of silicate perovskite da Silva, Cesar R. S.; Wentzcovitch, R. M.; Patel, A. Physics of the Earth and Planetary Interiors, Vol. 118, Issue 1-2 https://doi.org/10.1016/S0031-9201(99)00133-8	journal	February 2000
The HARPS search for southern extra-solar planets: XXXIII. Super-Earths around the M-dwarf neighbors Gl 433 and Gl 667C⋆⋆⋆ Delfosse, X.; Bonfils, X.; Forveille, T. Astronomy & Astrophysics, Vol. 553 https://doi.org/10.1051/0004-6361/201219013	journal	April 2013
Bayesian analysis of interiors of HD 219134b, Kepler-10b, Kepler-93b, CoRoT-7b, 55 Cnc e, and HD 97658b using stellar abundance proxies Dorn, Caroline; Hinkel, Natalie R.; Venturini, Julia Astronomy & Astrophysics, Vol. 597 https://doi.org/10.1051/0004-6361/201628749	journal	December 2016
Can we constrain the interior structure of rocky exoplanets from mass and radius measurements? Dorn, Caroline; Khan, Amir; Heng, Kevin Astronomy & Astrophysics, Vol. 577 https://doi.org/10.1051/0004-6361/201424915	journal	May 2015
Planetary Radii across Five Orders of Magnitude in Mass and Stellar Insolation: Application to Transits Fortney, J. J.; Marley, M. S.; Barnes, J. W. The Astrophysical Journal, Vol. 659, Issue 2 https://doi.org/10.1086/512120	journal	April 2007
Kepler-20: a Sun-Like star with Three Sub-Neptune Exoplanets and two Earth-Size Candidates Gautier, Thomas N.; Charbonneau, David; Rowe, Jason F. The Astrophysical Journal, Vol. 749, Issue 1 https://doi.org/10.1088/0004-637X/749/1/15	journal	March 2012
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Seven temperate terrestrial planets around the nearby ultracool dwarf star TRAPPIST-1 Gillon, Michaël; Triaud, Amaury H. M. J.; Demory, Brice-Olivier Nature, Vol. 542, Issue 7642 https://doi.org/10.1038/nature21360	journal	February 2017
A Study of the Accuracy of Mass-Radius Relationships for Silicate-Rich and Ice-Rich Planets up to 100 Earth Masses Grasset, O.; Schneider, J.; Sotin, C. The Astrophysical Journal, Vol. 693, Issue 1 https://doi.org/10.1088/0004-637X/693/1/722	journal	March 2009
Special Issue: Probing the Giant Planets Guillot, Tristan Physics Today, Vol. 57, Issue 4 https://doi.org/10.1063/1.1752424	journal	April 2004
THE MASS OF CoRoT-7b Hatzes, Artie P.; Fridlund, Malcolm; Nachmani, Gil The Astrophysical Journal, Vol. 743, Issue 1 https://doi.org/10.1088/0004-637X/743/1/75	journal	November 2011
Elasticity, composition and temperature of the Earth’s lower mantle: a reappraisal Jackson, Ian Geophysical Journal International, Vol. 134, Issue 1 https://doi.org/10.1046/j.1365-246x.1998.00560.x	journal	July 1998
Ultrahigh-pressure phases of H $_{2}$ O ice predicted using an adaptive genetic algorithm Ji, Min; Umemoto, Koichiro; Wang, Cai-Zhuang Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.220105	journal	December 2011
High-pressure lattice dynamics and thermoelasticity of MgO Karki, B. B.; Wentzcovitch, R. M.; de Gironcoli, S. Physical Review B, Vol. 61, Issue 13 https://doi.org/10.1103/PhysRevB.61.8793	journal	April 2000
First principles thermoelasticity of MgSiO ₃ -perovskite: Consequences for the inferred properties of the lower mantle Karki, Bijaya B.; Wentzcovitch, Renata M.; de Gironcoli, Stefano Geophysical Research Letters, Vol. 28, Issue 14 https://doi.org/10.1029/2001GL012910	journal	July 2001
Transiting exoplanets from the CoRoT space mission: VIII. CoRoT-7b: the first super-Earth with measured radius Léger, A.; Rouan, D.; Schneider, J. Astronomy & Astrophysics, Vol. 506, Issue 1 https://doi.org/10.1051/0004-6361/200911933	journal	August 2009
The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite Marumo, F.; Syono, Y. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 27, Issue 10 https://doi.org/10.1107/S0567740871005004	journal	October 1971
A Jupiter-mass companion to a solar-type star Mayor, Michel; Queloz, Didier Nature, Vol. 378, Issue 6555 https://doi.org/10.1038/378355a0	journal	November 1995
The composition of the Earth McDonough, W. F.; Sun, S. -s. Chemical Geology, Vol. 120, Issue 3-4 https://doi.org/10.1016/0009-2541(94)00140-4	journal	March 1995
Linearized augmented plane wave electronic structure calculations for MgO and CaO Mehl, M. J.; Cohen, R. E.; Krakauer, H. Journal of Geophysical Research, Vol. 93, Issue B7 https://doi.org/10.1029/JB093iB07p08009	journal	January 1988
Post-Perovskite Phase Transition in MgSiO3 Murakami, M. Science, Vol. 304, Issue 5672 https://doi.org/10.1126/science.1095932	journal	May 2004
A perovskitic lower mantle inferred from high-pressure, high-temperature sound velocity data Murakami, Motohiko; Ohishi, Yasuo; Hirao, Naohisa Nature, Vol. 485, Issue 7396 https://doi.org/10.1038/nature11004	journal	May 2012
Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer Oganov, Artem R.; Ono, Shigeaki Nature, Vol. 430, Issue 6998 https://doi.org/10.1038/nature02701	journal	July 2004
Mantle phase transitions and layered chaotic convection Peltier, W. R.; Solheim, L. P. Geophysical Research Letters, Vol. 19, Issue 3 https://doi.org/10.1029/91GL02951	journal	February 1992
An Earth-Sized Planet in the Habitable Zone of a Cool Star Quintana, E. V.; Barclay, T.; Raymond, S. N. Science, Vol. 344, Issue 6181 https://doi.org/10.1126/science.1249403	journal	April 2014
Constraining planet structure from stellar chemistry: the cases of CoRoT-7, Kepler-10, and Kepler-93 Santos, N. C.; Adibekyan, V.; Mordasini, C. Astronomy & Astrophysics, Vol. 580 https://doi.org/10.1051/0004-6361/201526850	journal	August 2015
Planets We Could Call Home Sasselov, Dimitar D.; Valencia, Diana Scientific American, Vol. 303, Issue 2 https://doi.org/10.1038/scientificamerican0810-38	journal	August 2010
Mass‐Radius Relationships for Solid Exoplanets Seager, S.; Kuchner, M.; Hier‐Majumder, C. A. The Astrophysical Journal, Vol. 669, Issue 2 https://doi.org/10.1086/521346	journal	November 2007
Mass–radius curve for extrasolar Earth-like planets and ocean planets Sotin, C.; Grasset, O.; Mocquet, A. Icarus, Vol. 191, Issue 1 https://doi.org/10.1016/j.icarus.2007.04.006	journal	November 2007
On the penetration of an endothermic phase transition by upwellings and downwellings Tackley, Paul J. Journal of Geophysical Research: Solid Earth, Vol. 100, Issue B8 https://doi.org/10.1029/95JB00318	journal	August 1995
VALIDATION OF 12 SMALL KEPLER TRANSITING PLANETS IN THE HABITABLE ZONE Torres, Guillermo; Kipping, David M.; Fressin, Francois The Astrophysical Journal, Vol. 800, Issue 2 https://doi.org/10.1088/0004-637X/800/2/99	journal	February 2015
Mantle dynamics with pressure- and temperature-dependent thermal expansivity and conductivity Tosi, Nicola; Yuen, David A.; de Koker, Nico Physics of the Earth and Planetary Interiors, Vol. 217 https://doi.org/10.1016/j.pepi.2013.02.004	journal	April 2013
Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures Tsuchiya, T.; Tsuchiya, J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 4 https://doi.org/10.1073/pnas.1013594108	journal	January 2011
Phase transition in MgSiO3 perovskite in the earth's lower mantle Tsuchiya, Taku; Tsuchiya, Jun; Umemoto, Koichiro Earth and Planetary Science Letters, Vol. 224, Issue 3-4 https://doi.org/10.1016/j.epsl.2004.05.017	journal	August 2004
Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar Umemoto, K.; Wentzcovitch, R. M. Proceedings of the National Academy of Sciences, Vol. 105, Issue 18 https://doi.org/10.1073/pnas.0711925105	journal	May 2008
Multi-Mbar Phase Transitions in Minerals Umemoto, K.; Wentzcovitch, R. M. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.14	journal	January 2010
Two-stage dissociation in MgSiO3 post-perovskite Umemoto, Koichiro; Wentzcovitch, Renata M. Earth and Planetary Science Letters, Vol. 311, Issue 3-4 https://doi.org/10.1016/j.epsl.2011.09.032	journal	November 2011
Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets Umemoto, K. Science, Vol. 311, Issue 5763 https://doi.org/10.1126/science.1120865	journal	February 2006
Scaling the Earth: a Sensitivity Analysis of Terrestrial Exoplanetary Interior Models Unterborn, C. T.; Dismukes, E. E.; Panero, W. R. The Astrophysical Journal, Vol. 819, Issue 1 https://doi.org/10.3847/0004-637X/819/1/32	journal	February 2016
Internal structure of massive terrestrial planets Valencia, Diana; O'Connell, Richard J.; Sasselov, Dimitar Icarus, Vol. 181, Issue 2 https://doi.org/10.1016/j.icarus.2005.11.021	journal	April 2006
Interior structure models of solid exoplanets using material laws in the infinite pressure limit Wagner, F. W.; Sohl, F.; Hussmann, H. Icarus, Vol. 214, Issue 2 https://doi.org/10.1016/j.icarus.2011.05.027	journal	August 2011
Computational support for a pyrolitic lower mantle containing ferric iron Wang, Xianlong; Tsuchiya, Taku; Hase, Atsushi Nature Geoscience, Vol. 8, Issue 7 https://doi.org/10.1038/ngeo2458	journal	June 2015
The effects of a deep mantle endothermic phase change on the structure of thermal convection in silicate planets Weinstein, Stuart A. Journal of Geophysical Research, Vol. 100, Issue E6 https://doi.org/10.1029/95JE00710	journal	January 1995
The Mass-Radius Relation for 65 Exoplanets Smaller than 4 Earth Radii Weiss, Lauren M.; Marcy, Geoffrey W. The Astrophysical Journal, Vol. 783, Issue 1 https://doi.org/10.1088/2041-8205/783/1/L6	journal	February 2014
Thermoelastic Properties of ${M g S i O}_{3}$ -Perovskite: Insights on the Nature of the Earth’s Lower Mantle Wentzcovitch, R. M.; Karki, B. B.; Cococcioni, M. Physical Review Letters, Vol. 92, Issue 1 https://doi.org/10.1103/PhysRevLett.92.018501	journal	January 2004
Ab initio molecular dynamics with variable cell shape: Application to ${MgSiO}_{3}$ Wentzcovitch, Renata M.; Martins, José Luís; Price, G. D. Physical Review Letters, Vol. 70, Issue 25 https://doi.org/10.1103/PhysRevLett.70.3947	journal	June 1993
Three Planets Orbiting wolf 1061 Wright, D. J.; Wittenmyer, R. A.; Tinney, C. G. The Astrophysical Journal, Vol. 817, Issue 2 https://doi.org/10.3847/2041-8205/817/2/L20	journal	January 2016
Identification of post-pyrite phase transitions in SiO $_{2}$ by a genetic algorithm Wu, Shunqing; Umemoto, Koichiro; Ji, Min Physical Review B, Vol. 83, Issue 18 https://doi.org/10.1103/PhysRevB.83.184102	journal	May 2011
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
The high-pressure electronic spin transition in iron: Potential impacts upon mantle mixing Shahnas, M. H.; Peltier, W. R.; Wu, Z. Journal of Geophysical Research, Vol. 116, Issue B8 https://doi.org/10.1029/2010jb007965	journal	January 2011
Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures Niu, Haiyang; Oganov, Artem R.; Chen, Xing-Qiu Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep18347	journal	December 2015

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Ultrahigh-Pressure Phase Transitions in FeS ₂ and FeO ₂ : Implications for Super-Earths' Deep Interior Huang, Shengxuan; Wu, Xiang; Qin, Shan Journal of Geophysical Research: Solid Earth, Vol. 123, Issue 1 https://doi.org/10.1002/2017jb014766	journal	January 2018
The Pressure and Temperature Limits of Likely Rocky Exoplanets Unterborn, C. T.; Panero, W. R. Journal of Geophysical Research: Planets, Vol. 124, Issue 7 https://doi.org/10.1029/2018je005844	journal	July 2019
Penetrative Convection in Super-Earth Planets: Consequences of MgSiO ₃ Postperovskite Dissociation Transition and Implications for Super-Earth GJ 876 d Shahnas, M. H.; Pysklywec, R. N.; Yuen, D. A. Journal of Geophysical Research: Planets, Vol. 123, Issue 8 https://doi.org/10.1029/2018je005633	journal	August 2018
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