Densities and compressibilities of calcium-carbonate melts under the mantle condition

doi:10.7523/j.issn.2095-6134.2015.03.010

Abstract

Abstract:

Carbonate melts play important roles in the carbon cycle process in the earth interiors. However, the previous studies were limited to the low temperature and low pressure conditions, and mainly focused on K⁺ and/or Na⁺ bearing carbonate melts. In this study we used extensive first-principle molecular dynamics simulation to obtain the equation of state of CaCO₃ melts under the mantle condition. The results are listed in the following. CaCO₃ melts have significantly greater compressibility than aragonite or typical silicate melts and hence the densities rapidly increase with pressure. When the pressure exceeds 10 GPa, densities of CaCO₃ melts are higher than that of albite melt and the densities are even higher than that of diamond (at the pressure above 37 GPa). Densities of CaCO₃ melts are lower than that of crystalline phase throughout mantle condition, but the density difference between them significantly decreases when the pressare increases. The high compressibility of CaCO₃ melts may have important implications for uncovering distributions of carbonate melts in the mantle and for the formation of ultra-deep diamonds.

Key words: carbonate melts, first-principle molecular dynamics, density, compressibility

CLC Number:

P591

LIU Zairong, ZHANG Zhigang. Densities and compressibilities of calcium-carbonate melts under the mantle condition[J]. , 2015, 32(3): 356-362.

References

[1] Yang X M, Yang X Y, Zheng Y F, et al. A rare earth element-rich carbonatite dyke at Bayan Obo, Inner Mongolia, North China[J]. Mineralogy and Petrology,2003, 78:93-110.

[2] Eggler D H. Does CO₂ cause partial melting in the low-velocity layer of the mantle?[J] Geology, 1976a,4:69-72.

[3] Eggler D H. Does CO₂ cause partial melting in the low-velocity layer of the mantle? Comment and reply-reply[J]. Geology, 1976b,4:787-789.

[4] Presnall C, Gudfinnsson G H. Carbonate-rich melts in the oceanic low-velocity zone and deep mantle[J]. Special Papers-Geological Society of America, 2005,388:207.

[5] Wyllie P J, Huang W L. Carbonation and melting reactions in the system CaO-MgO-SiO₂-CO₂ at mantle pressures with geophysical and petrological applications[J]. Contrib Mineral Petrol, 1976,54:79-107.

[6] Dasgupta R, Mallik A, Tsuno K, et al. Carbon-dioxide-rich silicate melt in the Earth's upper mantle[J]. Nature, 2013,493:211-215.

[7] Gaillard F, Malki M, Iacono-Marziano G, et al. Carbonatite melts and electrical conductivity in the asthenosphere[J]. Science, 2008,322:1 363-1 365.

[8] Litvin Y, Spivak A, Solopova N, et al. On origin of lower-mantle diamonds and their primary inclusions [J]. Physics of the Earth and Planetary Interiors, 2014,228:176-185

[9] Pal'Yanov Y N, Sokol A G, Borzdov Y M, et al. Diamond formation through carbonate-silicate interaction [J]. American Mineralogist,2002, 87:1 009-1 013.

[10] Spivak A, Dubrovinsky L, Litvin Y A. Origin of ultra-deep diamonds: chemical interaction of ca-carbonate and the earth's lower mantle minerals[J]. EGU General Assembly Conference Abstracts, 2012, 531.

[11] Spivak A, Litvin Y A, Ovsyannikov S, et al. Stability and breakdown of Ca¹³CO₃ melt associated with formation of ¹³C-diamond in static high pressure experiments up to 43 GPa and 3900 K[J]. Journal of Solid State Chemistry, 2012,191:102-106.

[12] Rohrbach A, Schmidt M W. Redox freezing and melting in the Earth's deep mantle resulting from carbon-iron redox coupling[J]. Nature, 2011,472:209-212.

[13] Brenker F E, Vollmer C, Vincze L, et al. Carbonates from the lower part of transition zone or even the lower mantle[J]. Earth and Planetary Science Letters, 2007,260:1-9.

[14] Kaminsky F. Mineralogy of the lower mantle: a review of 'super-deep' mineral inclusions in diamond[J]. Earth-Science Reviews, 2012,110:127-147.

[15] Kaminsky F, Wirth R, Matsyuk S, et al. Nyerereite and nahcolite inclusions in diamond: evidence for lower-mantle carbonatitic magmas[J]. Mineral Mag-azine, 2009,73:797-816.

[16] Kaminsky F V, Wirth R, Schreiber A. Carbonatitic inclusions in deep Mantle diamond from Juina, Brazil: new minerals in the carbonate-halide association[J]. The Canadian Mineralogist, 2013,51:669-688.

[17] Pal'Yanov N, Sokol A, Borzdov M, et al. Fluid-bearing alkaline carbonate melts as the medium for the formation of diamondsin the Earth's mantle: an experimental study[J]. Lithos, 2002b,60: 145-159.

[18] Dobson D P, Jones A P, Rabe R, et al. In-situ measurement of viscosity and density of carbonate melts at high pressure[J]. Earth and Planetary Science Letters, 1996,143:207-215.

[19] Liu Q, Lange R A. New density measurements on carbonate liquids and the partial molar volume of the CaCO₃ component[J]. Contrib Mineral Petrol, 2003,146:370-381.

[20] Spedding P, Mills R. Trace-ion diffusion in molten alkali-carbonates [J]. Journal of the Electrochemical Society, 1965,112: 594-599.

[21] Spedding P, Mills R. Tracer diffusion measurements in mixtures of molten alkali carbonates[J]. Journal of The Electrochemical Society, 1966,113:599-603.

[22] Wolff J. Physical properties of carbonatite magmas inferred from molten salt data, and application to extraction patterns from carbonatite-silicate magma chambers[J]. Geological Magazine, 1994,131:145-153.

[23] Genge M J, Price G D, Jones A P. Molecular dynamics simulations of CaCO₃ melts to mantle pressures and temperatures: implications for carbonatite magmas[J]. Earth and Planetary Science Letters, 1995,131:225-238.

[24] Costa M F. Molecular dynamics of molten Li₂CO₃-K₂CO₃[J]. Journal of Molecular Liquids, 2008,138: 61-68.

[25] Koishi T, Kawase S, Tamaki S, et al. Computer simulation of molten Li₂CO₃-K₂CO₃ mixtures[J]. Journal of the Physical Society of Japan, 2000,69:3291-3296.

[26] Brooker R, Hamilton D. Three-liquid immiscibility and the origin of carbonatites[J]. Nature, 1990, 346:459-462.

[27] Bailey D. Carbonate magmas[J]. Journal of the Geological Society, 1993,150:637-651.

[28] Viladkar S. Evolution of calcio-carbo-natite magma: evidence from the sövite and alvikite association in the amba dongar complex, India [M]. Geochemistry-Earth's System Processes, 2012, 20:485-501.

[29] Kogarko L, Henderson C, Pacheco H. Primary Ca-rich carbonatite magma and carbonate-silicate-sulphide liquid immiscibility in the upper mantle[J]. Contrib Mineral Petrol, 1995, 121:267-274.

[30] Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Computational Materials Science, 1996, 6: 15-50.

[31] Zhang Z G, Stixrude L, Brodholt J. Elastic properties of MgSiO₃-perov-skite under lower mantle conditions and the composition of the deep Earth[J]. Earth and Planetary Science Letters,2013, 379: 1-12.

[32] Zhang Z G, Liu Z R, High pressure equation of state for molten CaCO₃ from first principles simulations[J]. Chinese Journal of Geochemistry, 2014, Accepted.

[33] Bobrovsky S V, Gogolev V M, Zamysh-lyacv B V, et al. The study of thermal decomposition influence on the spallation velocity for strong shock waves in solids[J]. Problemy Razrabotki Poleznykh Iskopaemyh, 1976, 3:49-57 (in Russian, see English translation in Soviet Mining Science).

[34] Martinez I, Deutsch A, Schrer U, et al. Shock recovery experiments on dolomite and thermodynamical calculations of impact induced decarbonation[J]. Journal of Geophysical Research: Solid Earth (1978-2012), 1995,100:15 465-15 476.

[35] Ono S, Kikegawa T, Ohishi Y, et al. Post-aragonite phase transformation in CaCO₃ at 40 GPa[J]. American Mineralogist,2005,90: 667-671.

[36] Kerley I. Equations of state for calcite minerals. I. theoretical model for dry calcium carbonate[J]. International Journal of High Pressure Research, 1989, 2: 29-47.

[37] Irving A, Wyllie P. Melting relationsh-ips in CaO-CO₂ and MgO-CO₂ to 36 kilobars with comments on CO₂ in the mantle[J]. Earth and Planetary Science Letters, 1973,20:220-225.

[38] Dziewonski A M, Anderson D L. Preliminary reference Earth model[J]. Physics of the Earth and Planetary interiors, 1981, 25:297-356.

[39] Suzuki A, Ohtani E, Kato T. Density and thermal expansion of a peridotite melt at high pressure[J]. Physics of the earth and planetary interiors, 1998,107:53-61.

[40] Suzuki A, Ohtani E, Funakoshi K, et al. Viscosity of albite melt at high pressure and high temperature[J]. Physics and Chemistry of Minerals, 2002, 29:159-165.

[41] Kushiro I. Viscosity and structural changes of albite (NaAlS₃O₈) melt at high pressures[J]. Earth and Planetary Science Letters, 1978,41: 87-90.

[42] Seifert R, Malfait W J, Lerch P, et al. Partial molar volume and compressibility of dissolved CO₂ in glasses with magmatic compositions [J]. Chemical Geology,2013, 358: 119-130.

[43] Cooper A, Gittins J, Tuttle O. The system Na₂CO₃-K₂CO₃-CaCO₃ at 1 kilobar and its significance in carbonaatite petrogenesis[J]. American Journal of Science, 1975,275:534-560.

[44] Ghosh S, Ohtani E, Litasov K, et al. Stability of carbonated magmas at the base of the Earth's upper mantle[J]. Geophysical Research Letters, 2007,34(22)L22312:1-5.

[45] Arima M, Kozai Y, Akaishi M. Diamond nucleation and growth by reduction of carbonate melts under high-pressure and high-temperature conditions[J]. Geology, 2002, 30:691-694.

[46] Anderson O. The Earth's core and the phase diagram of iron[J]. Philosophical transactions of the royal society of London. Series A, Mathematical and Physical Sciences,1982,306:21-35.

[47] Shcheka S S, Wiedenbeck M, Frost D J, et al. Carbon solubility in mantle minerals[J]. Earth and Planetary Science Letters, 2006, 245:730-742.

[48] Martinez I, Zhang J Z, Reeder R J. In situ X-ray diffraction of aragonite and dolomite at high pressure and high temperature: evidence for dolomite breakdown to aragonite and magnesite [J]. American Mineralogist, 1996, 81: 611-624.

[49] Liu Q, Tenner T J, Lange R A. Do carbonate liquids become denser than silicate liquids at pressure? Constraints from the fusion curve of K₂CO₃ to 3.2 GPa[J]. Contrib Mineral Petrol, 2007, 153:55-66.

[50] Guo X. Density and compressibility of FeO-bearing silicate melt: relevance to magma behavior in the earth . University of Michigan, 2013.

[51] Stixrude L, Karki B. Structure and freezing of MgSiO₃ liquid in Earth's lower mantle[J]. Science, 2005,310: 297-299.

[52] Seifert R. Compressibility of volatile-bearing magmatic liquids[D]. ETH Zurich, 2013.