Pressure-induced phase transition in MnCO3 and its implications on the deep carbon cycle

Boulard, Eglantine; Goncharov, Alexander F.; Blanchard, Marc; L. Mao, Wendy

doi:10.1002/2015JB011901

Title: Pressure-induced phase transition in MnCO₃ and its implications on the deep carbon cycle

Journal Article · Tue May 12 00:00:00 EDT 2015 · Journal of Geophysical Research. Solid Earth

DOI:https://doi.org/10.1002/2015JB011901· OSTI ID:1354492

Boulard, Eglantine ^[1]; Goncharov, Alexander F. ^[2]; Blanchard, Marc ^[3]; L. Mao, Wendy ^[4]

Stanford Univ., CA (United States); CNRS, Grenoble (France)
Carnegie Inst. of Washington, Washington, DC (United States)
Sorbonne Univ.-UPMC Univ. Paris 6, Paris (France)
Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

The high–pressure behavior of manganese–rich carbonate, rhodochrosite, has been characterized up to 62 GPa by synchrotron–based midinfrared spectroscopy and X–ray diffraction. Modifications in both the infrared spectra and the X–ray diffraction patterns were observed above ~35 GPa, indicating the presence of a high–pressure phase transition at these pressures. We found that rhodochrosite adopts a structure close to CaCO₃–VI with a triclinic unit cell (a = 2.87 Å, b = 4.83 Å, c = 5.49 Å, α = 99.86°, β = 94.95°, and γ = 90.95° at 62 GPa). Using first–principles calculations based on density functional theory, we confirmed these observations and assigned modes in the new infrared signature of the high–pressure phase. Furthermore, these results suggest that high–pressure metastable phase of calcite may play an important role in carbon storage and transport in the deep Earth.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); COMPRES, the Consortium for Materials Properties Research in Earth Sciences; National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); GENCI‐IDRIS

Grant/Contract Number:: SC00112704; EAR 11–57758; FC03‐03N00144; AC02‐98CH10886; AC02‐05CH11231; EAR‐1141929; 2014‐i2014041519

OSTI ID:: 1354492

Report Number(s):: BNL-113009-2016-JA

Journal Information:: Journal of Geophysical Research. Solid Earth, Vol. 120, Issue 6; ISSN 2169-9313

Publisher:: American Geophysical UnionCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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References (47)

Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Experimental evidence for carbonate stability in the Earth's lower mantle Biellmann, Claudine; Gillet, Philippe; Guyot, Franç¸ois Earth and Planetary Science Letters, Vol. 118, Issue 1-4 https://doi.org/10.1016/0012-821X(93)90157-5	journal	July 1993
First-principles calculation of the infrared spectrum of hematite Blanchard, M.; Lazzeri, M.; Mauri, F. American Mineralogist, Vol. 93, Issue 7 https://doi.org/10.2138/am.2008.2813	journal	July 2008
Infrared spectroscopic properties of goethite: anharmonic broadening, long-range electrostatic effects and Al substitution Blanchard, Marc; Balan, Etienne; Giura, Paola Physics and Chemistry of Minerals, Vol. 41, Issue 4 https://doi.org/10.1007/s00269-013-0648-7	journal	December 2013
Infrared spectroscopic investigations of the calcite-rhodochrosite and parts of the calcite-magnesite mineral series B�ttcher, M. E.; Gehlken, P. -L.; Usdowski, E. Contributions to Mineralogy and Petrology, Vol. 109, Issue 3 https://doi.org/10.1007/BF00283320	journal	January 1992
High-pressure polymorphs of ZnCO3: Evolutionary crystal structure prediction Bouibes, A.; Zaoui, A. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep05172	journal	June 2014
New host for carbon in the deep Earth Boulard, E.; Gloter, A.; Corgne, A. Proceedings of the National Academy of Sciences, Vol. 108, Issue 13 https://doi.org/10.1073/pnas.1016934108	journal	March 2011
Experimental investigation of the stability of Fe-rich carbonates in the lower mantle: STABILITY OF CARBONATES IN THE MANTLE Boulard, E.; Menguy, N.; Auzende, A. L. Journal of Geophysical Research: Solid Earth, Vol. 117, Issue B2 https://doi.org/10.1029/2011JB008733	journal	February 2012
A high-pressure phase transition of calcite-III Catalli, K. American Mineralogist, Vol. 90, Issue 10 https://doi.org/10.2138/am.2005.1954	journal	October 2005
Structure and Properties of NaCl and the Suzuki Phase Na ₆ CdCl ₈ Chall, Michael; Winkler, Björn; Blaha, Peter The Journal of Physical Chemistry B, Vol. 104, Issue 6 https://doi.org/10.1021/jp9924528	journal	February 2000
Refinement of the crystal structure of the aragonite phase of CaCO3 Dickens, B.; Bowen, J. S. Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 75A, Issue 1 https://doi.org/10.6028/jres.075A.004	journal	January 1971
Ruby, metals, and $MgO$ as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures and pressures Dorogokupets, Peter I.; Oganov, Artem R. Physical Review B, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevB.75.024115	journal	January 2007
Bonding and electronic changes in rhodochrosite at high pressure Farfan, G. A.; Boulard, E.; Wang, S. American Mineralogist, Vol. 98, Issue 10 https://doi.org/10.2138/am.2013.4497	journal	October 2013
Toward an internally consistent pressure scale Fei, Y.; Ricolleau, A.; Frank, M. Proceedings of the National Academy of Sciences, Vol. 104, Issue 22 https://doi.org/10.1073/pnas.0609013104	journal	May 2007
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
Raman spectroscopic study of azurite and malachite at 298 and 77 K Frost, R. L.; Martens, W. N.; Rintoul, L. Journal of Raman Spectroscopy, Vol. 33, Issue 4 https://doi.org/10.1002/jrs.848	journal	January 2002
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
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
Raman and infrared spectra of carbonates of calcite structure Gunasekaran, S.; Anbalagan, G.; Pandi, S. Journal of Raman Spectroscopy, Vol. 37, Issue 9 https://doi.org/10.1002/jrs.1518	journal	January 2006
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Carbon Mineralogy and Crystal Chemistry Hazen, R. M.; Downs, R. T.; Jones, A. P. Reviews in Mineralogy and Geochemistry, Vol. 75, Issue 1 https://doi.org/10.2138/rmg.2013.75.2	journal	January 2013
Carbonate stability in the Earth's mantle: A vibrational spectroscopic study of aragonite and dolomite at high pressures and temperatures Kraft, Susan; Knittle, Elise; Williams, Quentin Journal of Geophysical Research, Vol. 96, Issue B11 https://doi.org/10.1029/91JB01749	journal	January 1991
Thermal infrared emission spectroscopy of anhydrous carbonates Lane, Melissa D.; Christensen, Philip R. Journal of Geophysical Research: Planets, Vol. 102, Issue E11 https://doi.org/10.1029/97JE02046	journal	November 1997
Siderite at lower mantle conditions and the effects of the pressure-induced spin-pairing transition Lavina, B.; Dera, P.; Downs, R. T. Geophysical Research Letters, Vol. 36, Issue 23 https://doi.org/10.1029/2009GL039652	journal	January 2009
Structure of siderite ${FeCO}_{3}$ to 56 GPa and hysteresis of its spin-pairing transition Lavina, Barbara; Dera, Przemyslaw; Downs, Robert T. Physical Review B, Vol. 82, Issue 6 https://doi.org/10.1103/PhysRevB.82.064110	journal	August 2010
Effect of dilution on the spin pairing transition in rhombohedral carbonates Lavina, Barbara; Dera, Przemyslaw; Downs, Robert T. High Pressure Research, Vol. 30, Issue 2 https://doi.org/10.1080/08957959.2010.485391	journal	June 2010
A calcite --> aragonite-type phase transition in CdCO ₃ Liu, Lin-gun; Lin, Chung-Cherng American Mineralogist, Vol. 82, Issue 5-6 https://doi.org/10.2138/am-1997-5-625	journal	June 1997
Formation of diamond by decarbonation of MnCO3 Liu, Lin-gun; Lin, Chung-Cherng; Yang, Yi-Jong Solid State Communications, Vol. 118, Issue 4 https://doi.org/10.1016/S0038-1098(01)00068-0	journal	April 2001
GEOCHEMISTRY: The Paradox of Mantle Redox McCammon, C. Science, Vol. 308, Issue 5723 https://doi.org/10.1126/science.1110532	journal	May 2005
CaCO3-III and CaCO3-VI, high-pressure polymorphs of calcite: Possible host structures for carbon in the Earth's mantle Merlini, M.; Hanfland, M.; Crichton, W. A. Earth and Planetary Science Letters, Vol. 333-334 https://doi.org/10.1016/j.epsl.2012.04.036	journal	June 2012
Structures of dolomite at ultrahigh pressure and their influence on the deep carbon cycle Merlini, M.; Crichton, W. A.; Hanfland, M. Proceedings of the National Academy of Sciences, Vol. 109, Issue 34 https://doi.org/10.1073/pnas.1201336109	journal	August 2012
The crystal structure of CaCO ₃ (II), a high-pressure metastable phase of calcium carbonate Merrill, L.; Bassett, W. A. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 31, Issue 2 https://doi.org/10.1107/S0567740875002774	journal	February 1975
Raman spectroscopic study of PbCO3 at high pressures and temperatures Minch, Robert; Dubrovinsky, Leonid; Kurnosov, Alexandr Physics and Chemistry of Minerals, Vol. 37, Issue 1 https://doi.org/10.1007/s00269-009-0308-0	journal	May 2009
High-pressure behavior of otavite (CdCO3) Minch, R.; Seoung, D. -H.; Ehm, L. Journal of Alloys and Compounds, Vol. 508, Issue 2 https://doi.org/10.1016/j.jallcom.2010.08.090	journal	October 2010
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
High-pressure phases of CaCO3: Crystal structure prediction and experiment Oganov, Artem R.; Glass, Colin W.; Ono, Shigeaki Earth and Planetary Science Letters, Vol. 241, Issue 1-2 https://doi.org/10.1016/j.epsl.2005.10.014	journal	January 2006
Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle Oganov, Artem R.; Ono, Shigeaki; Ma, Yanming Earth and Planetary Science Letters, Vol. 273, Issue 1-2 https://doi.org/10.1016/j.epsl.2008.06.005	journal	August 2008
High-pressure phase transformation in MnCO ₃ : a synchrotron XRD study Ono, S. Mineralogical Magazine, Vol. 71, Issue 1 https://doi.org/10.1180/minmag.2007.071.1.105	journal	February 2006
Post-aragonite phase transformation in CaCO3 at 40 GPa Ono, S. American Mineralogist, Vol. 90, Issue 4 https://doi.org/10.2138/am.2005.1610	journal	April 2005
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
Redox freezing and melting in the Earth’s deep mantle resulting from carbon–iron redox coupling Rohrbach, Arno; Schmidt, Max W. Nature, Vol. 472, Issue 7342 https://doi.org/10.1038/nature09899	journal	March 2011
The equation of state and high-pressure behavior of magnesite Ross, Nancy L. American Mineralogist, Vol. 82, Issue 7-8 https://doi.org/10.2138/am-1997-7-805	journal	August 1997
A high-pressure infrared and X-ray study of FeCO3 and MnCO3: comparison with CaMg(CO3)2-dolomite Santillán, J.; Williams, Q. Physics of the Earth and Planetary Interiors, Vol. 143-144 https://doi.org/10.1016/j.pepi.2003.06.007	journal	June 2004
High-pressure phase transitions in Ca-Mn carbonates (Ca,Mn)CO3 studied by Raman spectroscopy Shi, W.; Fleet, M. E.; Shieh, S. R. American Mineralogist, Vol. 97, Issue 5-6 https://doi.org/10.2138/am.2012.4116	journal	May 2012
Shock compression of aragonite and implications for the equation of state of carbonates Vizgirda, Joana; Ahrens, Thomas J. Journal of Geophysical Research: Solid Earth, Vol. 87, Issue B6 https://doi.org/10.1029/JB087iB06p04747	journal	June 1982
Infrared studies of aragonite, calcite, and vaterite type structures in the borates, carbonates, and nitrates Weir, C. E.; Lippincott, Ellis R. Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 65A, Issue 3 https://doi.org/10.6028/jres.065A.021	journal	May 1961
Comparative compressibilities of calcite-structure carbonates; deviations from empirical relations Zhang, Jianzhong; Reeder, Richard J. American Mineralogist, Vol. 84, Issue 5-6 https://doi.org/10.2138/am-1999-5-620	journal	June 1999

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