Raman spectroscopy and x-ray diffraction of sp 3 CaC O 3 at lower mantle pressures

Lobanov, Sergey S.; Dong, Xiao; Martirosyan, Naira S.; Samtsevich, Artem I.; Stevanovic, Vladan; Gavryushkin, Pavel N.; Litasov, Konstantin D.; Greenberg, Eran; Prakapenka, Vitali B.; Oganov, Artem R.; Goncharov, Alexander F.

doi:10.1103/PhysRevB.96.104101

Title: Raman spectroscopy and x-ray diffraction of ${sp}^{3} CaC O_{3}$ at lower mantle pressures

Journal Article · Fri Sep 01 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.104101· OSTI ID:1378133

Lobanov, Sergey S.; Dong, Xiao; Martirosyan, Naira S.; Samtsevich, Artem I.; Stevanovic, Vladan; Gavryushkin, Pavel N.; Litasov, Konstantin D.; Greenberg, Eran; Prakapenka, Vitali B.; Oganov, Artem R.; Goncharov, Alexander F.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-94ER14466; AC02-06CH11357

OSTI ID:: 1378133

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 96 Journal Issue: 10; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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References (50)

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
Fate of carbonates within oceanic plates subducted to the lower mantle, and a possible mechanism of diamond formation Seto, Yusuke; Hamane, Daisuke; Nagai, Takaya Physics and Chemistry of Minerals, Vol. 35, Issue 4 https://doi.org/10.1007/s00269-008-0215-9	journal	February 2008
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
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
Formation of $s p^{3}$ Hybridized Bonds and Stability of ${CaCO}_{3}$ at Very High Pressure Arapan, Sergiu; Souza de Almeida, Jailton; Ahuja, Rajeev Physical Review Letters, Vol. 98, Issue 26 https://doi.org/10.1103/PhysRevLett.98.268501	journal	June 2007
Relationship between force constants and bond lengths for CX (X = C, Si, Ge, N, P, As, O, S, Se, F, Cl and Br) single and multiple bonds: formulation of Badger’s rule for universal use Kurita, Eiichi; Matsuura, Hiroatsu; Ohno, Keiichi Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 60, Issue 13 https://doi.org/10.1016/j.saa.2004.02.015	journal	November 2004
Structures and stability of calcium and magnesium carbonates at mantle pressures Pickard, Chris J.; Needs, Richard J. Physical Review B, Vol. 91, Issue 10 https://doi.org/10.1103/PhysRevB.91.104101	journal	March 2015
New developments in evolutionary structure prediction algorithm USPEX Lyakhov, Andriy O.; Oganov, Artem R.; Stokes, Harold T. Computer Physics Communications, Vol. 184, Issue 4 https://doi.org/10.1016/j.cpc.2012.12.009	journal	April 2013
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
The pressure-temperature phase and transformation diagram for carbon; updated through 1994 Bundy, F. P.; Bassett, W. A.; Weathers, M. S. Carbon, Vol. 34, Issue 2 https://doi.org/10.1016/0008-6223(96)00170-4	journal	January 1996
The compositions of primary carbonate melts and their evolution through wallrock reaction in the mantle Dalton, John A.; Wood, Bernard J. Earth and Planetary Science Letters, Vol. 119, Issue 4 https://doi.org/10.1016/0012-821X(93)90059-I	journal	October 1993
Optical properties of siderite (FeCO ₃ ) across the spin transition: Crossover to iron-rich carbonates in the lower mantle Lobanov, Sergey S.; Goncharov, Alexander F.; Litasov, Konstantin D. American Mineralogist, Vol. 100, Issue 5-6 https://doi.org/10.2138/am-2015-5053	journal	May 2015
Carbonate-silicate reactions at high presures and possible presence of dolomite and magnesite in the upper mantle Kushiro, I. Earth and Planetary Science Letters, Vol. 28, Issue 2 https://doi.org/10.1016/0012-821X(75)90218-6	journal	December 1975
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark Bolhuis, Peter G.; Chandler, David; Dellago, Christoph Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.082301.113146	journal	October 2002
Tetrahedrally coordinated carbonates in Earth’s lower mantle Boulard, Eglantine; Pan, Ding; Galli, Giulia Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7311	journal	February 2015
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Variable cell nudged elastic band method for studying solid–solid structural phase transitions Qian, Guang-Rui; Dong, Xiao; Zhou, Xiang-Feng Computer Physics Communications, Vol. 184, Issue 9 https://doi.org/10.1016/j.cpc.2013.04.004	journal	September 2013
Norm-Conserving Pseudopotentials Hamann, D. R.; Schlüter, M.; Chiang, C. Physical Review Letters, Vol. 43, Issue 20 https://doi.org/10.1103/PhysRevLett.43.1494	journal	November 1979
Pressure calibration of diamond anvil Raman gauge to 310GPa Akahama, Yuichi; Kawamura, Haruki Journal of Applied Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.2335683	journal	August 2006
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration Prescher, Clemens; Prakapenka, Vitali B. High Pressure Research, Vol. 35, Issue 3 https://doi.org/10.1080/08957959.2015.1059835	journal	May 2015
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
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
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
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
The equation of state of platinum to 660 GPa (6.6 Mbar) Holmes, N. C.; Moriarty, J. A.; Gathers, G. R. Journal of Applied Physics, Vol. 66, Issue 7 https://doi.org/10.1063/1.344177	journal	October 1989
Understanding the nature of “superhard graphite” Boulfelfel, Salah Eddine; Oganov, Artem R.; Leoni, Stefano Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00471	journal	June 2012
The crystal structures of Mg ₂ Fe ₂ C ₄ O ₁₃ , with tetrahedrally coordinated carbon, and Fe ₁₃ O ₁₉ , synthesized at deep mantle conditions Merlini, Marco; Hanfland, Michael; Salamat, Ashkan American Mineralogist, Vol. 100, Issue 8-9 https://doi.org/10.2138/am-2015-5369	journal	August 2015
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
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001
Puzzling calcite-III dimorphism: crystallography, high-pressure behavior, and pathway of single-crystal transitions Pippinger, T.; Miletich, R.; Merlini, M. Physics and Chemistry of Minerals, Vol. 42, Issue 1 https://doi.org/10.1007/s00269-014-0696-7	journal	August 2014
In situ X-ray diffraction of aragonite and dolomite at high pressure and high temperature; evidence for dolomite breakdown to aragonite and magnesite Martinez, Isabelle; Zhang, Jianzhong; Reeder, Richard J. American Mineralogist, Vol. 81, Issue 5-6 https://doi.org/10.2138/am-1996-5-608	journal	June 1996
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
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium Prakapenka, V. B.; Kubo, A.; Kuznetsov, A. High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802050718	journal	September 2008
Synthesis of Ultra-incompressible sp ³ -Hybridized Carbon Nitride with 1:1 Stoichiometry Stavrou, Elissaios; Lobanov, Sergey; Dong, Huafeng Chemistry of Materials, Vol. 28, Issue 19 https://doi.org/10.1021/acs.chemmater.6b02593	journal	September 2016
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
High-pressure polymerized phases of C 60 Blank, V. D.; Buga, S. G.; Dubitsky, G. A. Carbon, Vol. 36, Issue 4 https://doi.org/10.1016/S0008-6223(97)00234-0	journal	January 1998
Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH Hu, Chao-Hao; Oganov, Artem R.; Zhu, Qiang Physical Review Letters, Vol. 110, Issue 16 https://doi.org/10.1103/PhysRevLett.110.165504	journal	April 2013
High-pressure transition of CaCO3 Ono, S.; Kikegawa, T.; Ohishi, Y. American Mineralogist, Vol. 92, Issue 7 https://doi.org/10.2138/am.2007.2649	journal	July 2007
Pyroxene-carbonate reactions in the upper mantle Brey, G.; Brice, W. R.; Ellis, D. J. Earth and Planetary Science Letters, Vol. 62, Issue 1 https://doi.org/10.1016/0012-821X(83)90071-7	journal	January 1983
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
EosFit7-GUI : a new graphical user interface for equation of state calculations, analyses and teaching Gonzalez-Platas, Javier; Alvaro, Matteo; Nestola, Fabrizio Journal of Applied Crystallography, Vol. 49, Issue 4 https://doi.org/10.1107/S1600576716008050	journal	June 2016
Experimental investigation on dolomite dissociation into aragonite+magnesite up to 8.5 GPa Sato, K.; Katsura, T. Earth and Planetary Science Letters, Vol. 184, Issue 2 https://doi.org/10.1016/S0012-821X(00)00346-0	journal	January 2001
The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite Hsu, Han; Umemoto, Koichiro; Cococcioni, Matteo Physics of the Earth and Planetary Interiors, Vol. 185, Issue 1-2 https://doi.org/10.1016/j.pepi.2010.12.001	journal	March 2011
Stability of the MgCO3 structures under lower mantle conditions Skorodumova, N. V. American Mineralogist, Vol. 90, Issue 5-6 https://doi.org/10.2138/am.2005.1685	journal	May 2005
An energy landscape for carbon network solids Powles, R. C.; Marks, N. A.; Lau, D. W. M. Carbon, Vol. 63 https://doi.org/10.1016/j.carbon.2013.07.002	journal	November 2013
Mechanism of the fcc-to-hcp phase transformation in solid Ar Li, Bingxi; Qian, Guangrui; Oganov, Artem R. The Journal of Chemical Physics, Vol. 146, Issue 21 https://doi.org/10.1063/1.4983167	journal	June 2017
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
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
The stability of magnesite in the transition zone and the lower mantle as function of oxygen fugacity: CARBON/CARBONATE fo2 BUFFER AT HP Stagno, V.; Tange, Y.; Miyajima, N. Geophysical Research Letters, Vol. 38, Issue 19 https://doi.org/10.1029/2011GL049560	journal	October 2011

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