Thermodynamics of the MgO-SiO2 liquid system in Earth's lowermost mantle from first principles

Earth and Planetary Science Letters

Volumn 361, Issue , 2013, Pages 58-63

  de Koker, Nico ^a,b   Karki, Bijaya B ^c,d   Stixrude, Lars ^e  

^a UNIVERSITÄT BAYREUTH   (Germany)

^b UNIVERSITY OF THE WITWATERSRAND   (South Africa)

^c Louisiana State University   (United States)

^d LOUISIANA STATE UNIVERSITY   (United States)

^e UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Core mantle boundary; Earth's mantle; High pressure melting; Origin of Earth; Silicate melts

Indexed keywords

CHEMICAL EVOLUTION; COMPOSITIONAL DEPENDENCE; CORE-MANTLE BOUNDARY; EARTH'S MANTLE; EUTECTIC COMPOSITION; HIGH PRESSURE MELTING; LIQUID IMMISCIBILITY; LIQUID STATE; LIQUID SYSTEM; LIQUIDUS; LOWER MANTLE; LOWER MANTLE PRESSURES; LOWERMOST MANTLE; MAGMA OCEAN; MELTING PHASE; MULTICOMPONENTS; PARTIAL MELT; PERICLASE; SILICATE MELTS; SOLID-LIQUID;

EUTECTICS; MELTING; MOLECULAR DYNAMICS; PEROVSKITE; PHASE DIAGRAMS; PHASE EQUILIBRIA; SILICATES; STRUCTURAL GEOLOGY; THERMODYNAMICS;

LIQUIDS;

CORE-MANTLE BOUNDARY; IMMISCIBILITY; IRON; LITHOLOGY; LOWER MANTLE; MAGNESIUM; PARTIAL MELTING; PARTITIONING; PEROVSKITE; PHASE EQUILIBRIUM; SILICATE MELT; SILICON; THERMAL EVOLUTION; THERMODYNAMICS;

EID: 84870844771     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2012.11.026     Document Type: Article

References (52)

1. Asimow P.D., Ahrens T.J. Shock compression of liquid silicates to 125GPa: the anorthite-diopside join. J. Geophys. Res. 2010, 115:B10209. 10.1029/2009JB007145.
2. Boehler R. Melting temperature of the Earth's mantle and core: Earth's thermal structure. Annu. Rev. Earth Planet. Sci. 1996, 24:15-40.
3. 2. Am. J. Sci. 1914, 37:487-500.
4. 2. Am. J. Sci. 1935, 29:151-217.
5. Canup R.M. Simulations of a late lunar-forming impact. ICARUS 2004, 168:433-456.
6. 2 at 5.0GPa. Geochim. Cosmochim. Acta 1997, 61:2367-2373.
7. 8 liquid from first-principles molecular dynamics. Geochim. Cosmochim. Acta 2010, 74:5657-5671.
8. 3 perovskite. Geophys. J. Int. 2009, 178:162-179.
9. 4 liquid at high pressure. Geochim. Cosmochim. Acta 2008, 72:1427-1441. 10.1016/j.gca.2007.12.019.
10. Fiquet G. Melting of peridotite to 140 gigapascals. Science 2010, 329:1516-1518.
11. Ghiorso M.S., Hirschmann M.M., Reiners P.W., Kress V.C. The pMELTS: a revision of MELTS for improved calculation of phase relations and major element partitioning related to partial melting of the mantle to 3GPa. Geochem. Geophy. Geosyst. 2002, 3. 10.1029/2001GC000217.
12. 3 systems. Phys. Chem. Glasses 1986, 27:194-198.
13. Haselton H.T., Newton R.C. Thermodynamics of pyrope-grossular garnets and their stabilities at high temperatures and high pressures. J. Geophys. Res. 1980, 85:697306982.
14. Hess P.C. Thermodynamic mixing properties and the structure of silicate melts. Structure, Dynamics and Properties of Silicate Melts 1995, Mineralogical Society of America, Washington, D.C. J.F. Stebbins, P.F. McMillan, D.B. Dingwell (Eds.).
15. Hirose K., Fei Y., Ma Y., Mao H.K. The fate of subducted basaltic crust in the Earth's lower mantle. Nature 1999, 397:53-56.
16. Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. B 1964, 136:B864.
17. 4 at the core-mantle boundary of the Earth. Science 1997, 275:1623-1625.
18. Holland T., Powell R. Activity-composition relations for phases in petrological calculations: an asymmetric multicomponent formulation. Contrib. Mineral. Petrol 2003, 145:492-501.
19. Hudon P., Baker D.R. The nature of phase separation in binary oxide melts and glasses. I. Silicate systems. J. Non-Cryst. Solids 2002, 303:299-345.
20. Ito E., Kubo A., Katsura T., Walter M.J. Melting experiments of mantle materials under lower mantle conditions with implications for magma ocean differentiation. Phys. Earth Planet. Interiors 2004, 143-144:397-406.
21. Jeanloz R., Roufosse M. Anharmonic properties-ionic model of the effects of compression and coordination change. J. Geophys. Res. 1982, 87:763-772.
22. 3 liquid at Earth's mantle conditions: implications for an early magma ocean. Science 2010, 238:740-743.
23. Karki B.B., Bhattarai D., Stixrude L. First principles calculations of the structural, dynamical and electronic properties of liquid MgO. Phys. Rev. B 2006, 73:174208.
24. Karki B.B., Bhattarai D., Stixrude L. First-principles simulations of liquid silica: structural and dynamical behavior at high pressure. Phys. Rev. B 2007, 76:104205.
25. Ke Y., Solomatov V.S. Early transient superplumes and the origin of the Martian crustal dichotomy. J. Geophys. Res. 2006, 111. 10.1029/2005JE002631.
26. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:1133.
27. Kresse G., Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6:15-50.
28. Kresse G., Hafner J. Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. J. Phys. Condens. Matter 1994, 6:8245-8257.
29. Labrosse S., Hernlund J., Coltice N. A crystallizing dense magma ocean at the base of the Earth's mantle. Nature 2007, 450:866-869.
30. 2 join as functions of pressure. Geochim. Cosmochim. Acta 2007, 71:1312-1323.
31. 8 liquid to 6.5GPa. Am. Mineral. 2007, 92:114-123.
32. 2 liquids-new measurements and derived partial molar properties. Geochim. Cosmochim. Acta 1987, 51:2931-2946.
33. Martin D., Nokes R. A fluid-dynamical study of crystal settling in convecting magmas. J. Petrol. 1989, 30:1471-1500.
34. McGahay V., Tomozawa M. The origin of phase separation in silicate melts and glasses. J. Non-Cryst. Solids 1989, 109:27-34.
35. McQuarrie D.A. Statistical Mechanics 1984, University Science Books, Sausalito, CA.
36. Miller G.H., Stolper E.M., Ahrens T.J. The equation of state of a molten Komatiite. 2. Application to Komatiite petrogenesis and the Hadean mantle. J. Geophys. Res. 1991, 96:11849-11864.
37. 4 liquid at ultra-high pressures from shock measurements to 200GPa on forsterite and wadsleyite. J. Geophys. Res. 2007, 112. 10.1029/2006JB004364.
38. Nomura R., Ozawa H., Tateno S., Hirose K., Hernlund J., Muto Y., Ishii H., Hiraoka N. Spin crossover and iron-rich silicate melt in the Earth's deep mantle. Nature 2011, 473:199-202.
39. Oganov A.R., Gillan M., Price G.D. Structural stability of silica at high pressures and temperatures. Phys. Rev. B 2005, 71:064104.
40. 3 at pressures up to 25GPa-constraints on crystallization of a molten Hadean mantle. Phys. Earth Planet. Interiors 1998, 107:83-95.
41. Riley B. The Determination of melting points at temperatures above 2000°Celcius. Revue international des hautes temperatures et des refractaires 1966, 3:327-336.
42. Solomatov V.S. Magma oceans and primordial mantle differentiation. Treatise on Geophysics 2007, vol. 9. Evolution of the Earth. Elsevier, Amserdam.
43. Sparks R.S.J., Huppert H.E., Turner J.S. The fluid dynamics of evolving magma chambers. Philos. Trans. R. Soc. London Ser. A 1984, 310:511-534.
44. Stixrude L., Bukowinski M.S.T. A novel topological compression mechanism in a covalent liquid. Science 1990, 250:541-543.
45. Stixrude L., de Koker N., Sun N., Mookherjee M., Karki B.B. Thermodynamics of silicate liquids in the deep Earth. Earth Planet. Sci. Lett. 2009, 278:226-232.
46. 3 liquid in Earth's lower mantle. Science 2005, 310:297-299.
47. Stixrude L., Lithgow-Bertelloni C. Thermodynamics of mantle minerals-I. Physical properties. Geophys. J. Int. 2005, 162:610-632.
48. 6) liquid to high pressure. Geochim. Cosmochim. Acta 2011, 75:3792-3802.
49. Thompson J.B. Thermodynamic properties of simple solutions. Res. Geochem. 1967, 2:340-361.
50. Trønnes R.G., Frost D.J. Peridotite melting and mineral-melt partitioning of major and minor elements at 22-24.5GPa. Earth Planet. Sci. Lett. 2002, 197:117-131.
51. Williams Q., Garnero E.J. Seismic evidence for partial melt at the base of Earth's mantle. Science 1996, 273:1528-1530.
52. Zhou Y., Miller G.H. Constraints from molecular dynamics on the liquidus and solidus of the lower mantle. Geochim. Cosmochim. Acta 1997, 61:2957-2976.