CO3+1 network formation in ultra-high pressure carbonate liquids
Abstract
Carbonate liquids are an important class of molten salts, not just for industrial applications, but also in geological processes. Carbonates are generally expected to be simple liquids, in terms of ionic interactions between the molecular carbonate anions and metal cations, and therefore relatively structureless compared to more “polymerized” silicate melts. But there is increasing evidence from phase relations, metal solubility, glass spectroscopy and simulations to suggest the emergence of carbonate “networks” at length scales longer than the component molecular anions. The stability of these emergent structures are known to be sensitive to temperature, but are also predicted to be favoured by pressure. This is important as a recent study suggests that subducted surface carbonate may melt near the Earth’s transition zone (~44 km), representing a barrier to the deep carbon cycle depending on the buoyancy and viscosity of these liquids. In this study we demonstrate a major advance in our understanding of carbonate liquids by combining simulations and high pressure measurements on a carbonate glass, (K2CO3-MgCO3) to pressures in excess of 40 GPa, far higher than any previous in situ study. We show the clear formation of extended low-dimensional carbonate networks of close CO32– pairs and the emergence of amore »
- Authors:
-
- Univ. of Manchester at Harwell, Oxfordshire (United Kingdom); Sheffield Hallam Univ. (United Kingdom)
- Sheffield Hallam Univ. (United Kingdom)
- Univ. of Oxford (United Kingdom)
- Ehime Univ. (Japan); Carnegie Inst. of Washington, Argonne, IL (United States)
- Univ. of Bristol (United Kingdom)
- State Univ. of New York (SUNY), Stony Brook, NY (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); NERC Thematic Grant
- OSTI Identifier:
- 1597989
- Grant/Contract Number:
- AC02-06CH11357; EAR-1722495; FG02-99ER45775; EP/R036225/1; EP/L015722/1; NE/M000419/1; NE/P002951/1
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; computational chemistry; petrology; structure of solids and liquids
Citation Formats
Wilding, Martin, Bingham, Paul A., Wilson, Mark, Kono, Yoshio, Drewitt, James W. E., Brooker, Richard A., and Parise, John B. CO3+1 network formation in ultra-high pressure carbonate liquids. United States: N. p., 2019.
Web. doi:10.1038/s41598-019-51306-6.
Wilding, Martin, Bingham, Paul A., Wilson, Mark, Kono, Yoshio, Drewitt, James W. E., Brooker, Richard A., & Parise, John B. CO3+1 network formation in ultra-high pressure carbonate liquids. United States. https://doi.org/10.1038/s41598-019-51306-6
Wilding, Martin, Bingham, Paul A., Wilson, Mark, Kono, Yoshio, Drewitt, James W. E., Brooker, Richard A., and Parise, John B. Mon .
"CO3+1 network formation in ultra-high pressure carbonate liquids". United States. https://doi.org/10.1038/s41598-019-51306-6. https://www.osti.gov/servlets/purl/1597989.
@article{osti_1597989,
title = {CO3+1 network formation in ultra-high pressure carbonate liquids},
author = {Wilding, Martin and Bingham, Paul A. and Wilson, Mark and Kono, Yoshio and Drewitt, James W. E. and Brooker, Richard A. and Parise, John B.},
abstractNote = {Carbonate liquids are an important class of molten salts, not just for industrial applications, but also in geological processes. Carbonates are generally expected to be simple liquids, in terms of ionic interactions between the molecular carbonate anions and metal cations, and therefore relatively structureless compared to more “polymerized” silicate melts. But there is increasing evidence from phase relations, metal solubility, glass spectroscopy and simulations to suggest the emergence of carbonate “networks” at length scales longer than the component molecular anions. The stability of these emergent structures are known to be sensitive to temperature, but are also predicted to be favoured by pressure. This is important as a recent study suggests that subducted surface carbonate may melt near the Earth’s transition zone (~44 km), representing a barrier to the deep carbon cycle depending on the buoyancy and viscosity of these liquids. In this study we demonstrate a major advance in our understanding of carbonate liquids by combining simulations and high pressure measurements on a carbonate glass, (K2CO3-MgCO3) to pressures in excess of 40 GPa, far higher than any previous in situ study. We show the clear formation of extended low-dimensional carbonate networks of close CO32– pairs and the emergence of a “three plus one” local coordination environment, producing an unexpected increase in viscosity with pressure. Although carbonate melts may still be buoyant in the lower mantle, an increased viscosity by at least three orders of magnitude will restrict the upward mobility, possibly resulting in entrainment by the down-going slab.},
doi = {10.1038/s41598-019-51306-6},
journal = {Scientific Reports},
number = 1,
volume = 9,
place = {United States},
year = {Mon Oct 28 00:00:00 EDT 2019},
month = {Mon Oct 28 00:00:00 EDT 2019}
}
Web of Science
Works referenced in this record:
Carbonatite Melts and Electrical Conductivity in the Asthenosphere
journal, November 2008
- Gaillard, F.; Malki, M.; Iacono-Marziano, G.
- Science, Vol. 322, Issue 5906
Contrasting sound velocity and intermediate-range structural order between polymerized and depolymerized silicate glasses under pressure
journal, April 2014
- Sakamaki, Tatsuya; Kono, Yoshio; Wang, Yanbin
- Earth and Planetary Science Letters, Vol. 391
Carbonate Melts and Carbonatites
journal, January 2013
- Jones, A. P.; Genge, M.; Carmody, L.
- Reviews in Mineralogy and Geochemistry, Vol. 75, Issue 1
13C MAS NMR: A method for studying CO2 speciation in glasses
journal, December 1991
- Kohn, S. C.; Brooker, R. A.; Dupree, R.
- Geochimica et Cosmochimica Acta, Vol. 55, Issue 12
Molecular-dynamics simulation of molten alkali carbonates
journal, October 1990
- Tissen, J. T. W. M.; Janssen, G. J. M.
- Molecular Physics, Vol. 71, Issue 2
Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle
journal, August 2008
- Oganov, Artem R.; Ono, Shigeaki; Ma, Yanming
- Earth and Planetary Science Letters, Vol. 273, Issue 1-2
Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion
journal, February 2016
- Corradini, Dario; Coudert, François-Xavier; Vuilleumier, Rodolphe
- Nature Chemistry, Vol. 8, Issue 5
High-Pressure Transformation of Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics
journal, September 2014
- Zeidler, Anita; Wezka, Kamil; Rowlands, Ruth F.
- Physical Review Letters, Vol. 113, Issue 13
Electrical conductivity during incipient melting in the oceanic low-velocity zone
journal, April 2014
- Sifré, David; Gardés, Emmanuel; Massuyeau, Malcolm
- Nature, Vol. 509, Issue 7498
Charge equilibration for molecular dynamics simulations
journal, April 1991
- Rappe, Anthony K.; Goddard, William A.
- The Journal of Physical Chemistry, Vol. 95, Issue 8
New density measurements on carbonate liquids and the partial molar volume of the CaCO 3 component
journal, December 2003
- Liu, Qiong; Lange, Rebecca A.
- Contributions to Mineralogy and Petrology, Vol. 146, Issue 3
Glass Formation in Carbonate Systems
journal, March 1964
- Datta, R. K.; Roy, D. M.; Faile, S. P.
- Journal of the American Ceramic Society, Vol. 47, Issue 3
Structural roles of CO2 and [CO3]2− in fully polymerized sodium aluminosilicate melts and glasses
journal, February 1995
- Kubicki, J. D.; Stolper, E. M.
- Geochimica et Cosmochimica Acta, Vol. 59, Issue 4
Molecular dynamics simulations of CaCO3 melts to mantle pressures and temperatures: implications for carbonatite magmas
journal, April 1995
- Genge, Matthew J.; Price, G. David; Jones, Adrian P.
- Earth and Planetary Science Letters, Vol. 131, Issue 3-4
Solubility, speciation and dissolution mechanisms for CO2 in melts on the NaAlO2–SiO2 join
journal, November 1999
- Brooker, R. A.; Kohn, S. C.; Holloway, J. R.
- Geochimica et Cosmochimica Acta, Vol. 63, Issue 21
An infrared and Raman study of carbonate glasses: implications for the structure of carbonatite magmas
journal, March 1995
- Genge, Matthew J.; Jones, Adrian P.; Price, G. David
- Geochimica et Cosmochimica Acta, Vol. 59, Issue 5
Tetrahedrally coordinated carbonates in Earth’s lower mantle
journal, February 2015
- Boulard, Eglantine; Pan, Ding; Galli, Giulia
- Nature Communications, Vol. 6, Issue 1
X-ray imaging for studying behavior of liquids at high pressures and high temperatures using Paris-Edinburgh press
journal, July 2015
- Kono, Yoshio; Kenney-Benson, Curtis; Shibazaki, Yuki
- Review of Scientific Instruments, Vol. 86, Issue 7
First sharp diffraction peak in the fragile liquid
journal, February 2000
- Ribeiro, Mauro C. C.
- Physical Review B, Vol. 61, Issue 5
Structural investigation of amorphous materials at high pressures using the diamond anvil cell
journal, June 2003
- Shen, Guoyin; Prakapenka, Vitali B.; Rivers, Mark L.
- Review of Scientific Instruments, Vol. 74, Issue 6
Structure and density of molten fayalite at high pressure
journal, October 2013
- Sanloup, C.; Drewitt, J. W. E.; Crépisson, C.
- Geochimica et Cosmochimica Acta, Vol. 118
The speciation of carbon dioxide in sodium aluminosilicate glasses
journal, October 1985
- Fine, Gerald; Stolper, Edward
- Contributions to Mineralogy and Petrology, Vol. 91, Issue 2
Molecular dynamics of molten Li2CO3–K2CO3
journal, February 2008
- Costa, M. F.
- Journal of Molecular Liquids, Vol. 138, Issue 1-3
Attempted Glass Formation in Pure KHSO4
journal, February 1984
- MacFarlane, Douglas R.
- Journal of the American Ceramic Society, Vol. 67, Issue 2
High-pressure amorphous nitrogen
journal, July 2001
- Gregoryanz, Eugene; Goncharov, Alexander F.; Hemley, Russell J.
- Physical Review B, Vol. 64, Issue 5
Low-Dimensional Network Formation in Molten Sodium Carbonate
journal, April 2016
- Wilding, Martin C.; Wilson, Mark; Alderman, Oliver L. G.
- Scientific Reports, Vol. 6, Issue 1
Formation of a Sulfate Glass
journal, June 1950
- Forland, T.; Weyl, W. A.
- Journal of the American Ceramic Society, Vol. 33, Issue 6
Slab melting as a barrier to deep carbon subduction
journal, January 2016
- Thomson, Andrew R.; Walter, Michael J.; Kohn, Simon C.
- Nature, Vol. 529, Issue 7584
Partially collapsed cristobalite structure in the non molecular phase V in CO2
journal, March 2012
- Santoro, M.; Gorelli, F. A.; Bini, R.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 14
Structure, equation of state and transport properties of molten calcium carbonate (CaCO3) by atomistic simulations
journal, September 2014
- Vuilleumier, Rodolphe; Seitsonen, Ari; Sator, Nicolas
- Geochimica et Cosmochimica Acta, Vol. 141
Validating a polarizable model for the glass-forming liquid Ca0.4K0.6(NO3)1.4 by ab initio calculations
journal, September 2000
- Ribeiro, Mauro C. C.; Almeida, Luiz C. J.
- The Journal of Chemical Physics, Vol. 113, Issue 11
Ionic dynamics in the glass-forming liquid A molecular dynamics study with a polarizable model
journal, February 2001
- Ribeiro, Mauro C. C.
- Physical Review B, Vol. 63, Issue 9
Experimental determination of electrical conductivity during deformation of melt-bearing olivine aggregates: Implications for electrical anisotropy in the oceanic low velocity zone
journal, February 2011
- Caricchi, Luca; Gaillard, Fabrice; Mecklenburgh, Julian
- Earth and Planetary Science Letters, Vol. 302, Issue 1-2
Effects of temperature, pressure and chemical compositions on the electrical conductivity of carbonated melts and its relationship with viscosity
journal, December 2015
- Sifré, David; Hashim, Leïla; Gaillard, Fabrice
- Chemical Geology, Vol. 418
High pressure solid state chemistry of carbon dioxide
journal, January 2006
- Santoro, M.; Gorelli, F. A.
- Chemical Society Reviews, Vol. 35, Issue 10
Determination of calcium carbonate and sodium carbonate melting curves up to Earth's transition zone pressures with implications for the deep carbon cycle
journal, January 2017
- Li, Zeyu; Li, Jie; Lange, Rebecca
- Earth and Planetary Science Letters, Vol. 457
Carbonatites and Carbonatites and Carbonatites
journal, December 2005
- Mitchell, R. H.
- The Canadian Mineralogist, Vol. 43, Issue 6
Do carbonate liquids become denser than silicate liquids at pressure? Constraints from the fusion curve of K2CO3 to 3.2 GPa
journal, September 2006
- Liu, Qiong; Tenner, Travis J.; Lange, Rebecca A.
- Contributions to Mineralogy and Petrology, Vol. 153, Issue 1
Ultralow viscosity of carbonate melts at high pressures
journal, October 2014
- Kono, Yoshio; Kenney-Benson, Curtis; Hummer, Daniel
- Nature Communications, Vol. 5, Issue 1
Amorphous silica-like carbon dioxide
journal, June 2006
- Santoro, Mario; Gorelli, Federico A.; Bini, Roberto
- Nature, Vol. 441, Issue 7095
High-pressure experimental studies on geo-liquids using synchrotron radiation at the Advanced Photon Source
journal, December 2014
- Wang, Yanbin; Shen, Guoyin
- Journal of Earth Science, Vol. 25, Issue 6
In situ characterization of liquid network structures at high pressure and temperature using X-ray absorption spectroscopy coupled with the Paris-Edinburgh press
journal, July 2016
- Rosa, A. D.; Pohlenz, J.; de Grouchy, C.
- High Pressure Research, Vol. 36, Issue 3
Carbonate magmas
journal, July 1993
- Bailey, D. K.
- Journal of the Geological Society, Vol. 150, Issue 4
Extrusive carbonatites: A brief review
journal, November 2005
- Woolley, A. R.; Church, A. A.
- Lithos, Vol. 85, Issue 1-4
Structure and Liquid Fragility in Sodium Carbonate
journal, January 2018
- Wilson, Mark; Ribeiro, Mauro C. C.; Wilding, Martin C.
- The Journal of Physical Chemistry A, Vol. 122, Issue 4
Silicon carbonate phase formed from carbon dioxide and silica under pressure
journal, April 2011
- Santoro, M.; Gorelli, F.; Haines, J.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 19
Density-driven structural transformations in glass
journal, July 2014
- Zeidler, Anita; Wezka, Kamil; Whittaker, Dean A. J.
- Physical Review B, Vol. 90, Issue 2
The System Potassium Carbonate—Magnesium Carbonate
journal, October 1966
- Ragone, S. E.; Datta, R. K.; Roy, Della M.
- The Journal of Physical Chemistry, Vol. 70, Issue 10
High-pressure transition of CaCO3
journal, July 2007
- Ono, S.; Kikegawa, T.; Ohishi, Y.
- American Mineralogist, Vol. 92, Issue 7
Experimental determination of the viscosity of Na2CO3 melt between 1.7 and 4.6 GPa at 1200–1700 °C: Implications for the rheology of carbonatite magmas in the Earth's upper mantle
journal, November 2018
- Stagno, Vincenzo; Stopponi, Veronica; Kono, Yoshio
- Chemical Geology, Vol. 501
The compressibility of CaCO3–Li2CO3–Na2CO3–K2CO3 liquids: application to natrocarbonatite and CO2-bearing nephelinite liquids from Oldoinyo Lengai
journal, July 2015
- O’Leary, Mary Catherine; Lange, Rebecca A.; Ai, Yuhui
- Contributions to Mineralogy and Petrology, Vol. 170, Issue 1
Structural change in molten basalt at deep mantle conditions
journal, November 2013
- Sanloup, Chrystèle; Drewitt, James W. E.; Konôpková, Zuzana
- Nature, Vol. 503, Issue 7474
Ultrahigh-pressure polyamorphism in GeO 2 glass with coordination number >6
journal, March 2016
- Kono, Yoshio; Kenney-Benson, Curtis; Ikuta, Daijo
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 13
A novel carbon bonding environment in deep mantle high-pressure dolomite
journal, January 2018
- Vennari, Cara E.; Williams, Quentin
- American Mineralogist, Vol. 103, Issue 1
The structure of liquid alkali nitrates and nitrites
journal, January 2017
- Wilding, Martin C.; Wilson, Mark; Ribeiro, Mauro C. C.
- Physical Chemistry Chemical Physics, Vol. 19, Issue 32
First-principles prediction of the P - V - T equation of state of gold and the 660-km discontinuity in Earth's mantle : FIRST-PRINCIPLES PREDICTION OF EQUATION OF STATE OF GOLD
journal, October 2003
- Tsuchiya, Taku
- Journal of Geophysical Research: Solid Earth, Vol. 108, Issue B10
Dynamical fluctuating charge force fields: Application to liquid water
journal, October 1994
- Rick, Steven W.; Stuart, Steven J.; Berne, B. J.
- The Journal of Chemical Physics, Vol. 101, Issue 7
High-pressure forms of lithium sulphate: Structural determination and computer simulation
journal, August 2005
- Parfitt, David C.; Keen, David A.; Hull, Stephen
- Physical Review B, Vol. 72, Issue 5
Constructing ab initio force fields for molecular dynamics simulations
journal, March 1998
- Liu, Yi-Ping; Kim, Kyungsun; Berne, B. J.
- The Journal of Chemical Physics, Vol. 108, Issue 12
Nitrate glasses
journal, April 1971
- van Uitert, L. G.; Grodkiewicz, W. H.
- Materials Research Bulletin, Vol. 6, Issue 4
The stability of hydrous silicates in Earth's lower mantle: Experimental constraints from the systems MgO–SiO2–H2O and MgO–Al2O3–SiO2–H2O
journal, December 2015
- Walter, M. J.; Thomson, A. R.; Wang, W.
- Chemical Geology, Vol. 418
Properties of molten CaCO3 at high pressure
journal, April 2018
- Hudspeth, J.; Sanloup, C.; Kono, Y.
- Geochemical Perspectives Letters
In-situ measurement of viscosity and density of carbonate melts at high pressure
journal, September 1996
- Dobson, David P.; Jones, Adrian P.; Rabe, Richard
- Earth and Planetary Science Letters, Vol. 143, Issue 1-4
Über einige Doppelcarbonate der Alkalien und Erdalkalien
journal, October 1929
- Eitel, W.; Skaliks, W.
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 183, Issue 1
High Pressure Solid State Chemistry of Carbon Dioxide
journal, January 2007
- Santoro, M.; Gorelli, F. A.
- ChemInform, Vol. 38, Issue 3
Carbonate magmas
journal, January 1995
- Bailey, D. K.
- Geological Society, London, Memoirs, Vol. 16, Issue 1