Thermodynamics, diffusion and structure of NaAlSi2O6 liquid at mantle conditions: A first-principles molecular dynamics investigation

Journal of Geophysical Research: Solid Earth

Volumn 116, Issue 9, 2011, Pages

  Ni, Huaiwei ^a   De Koker, Nico ^a  

^a UNIVERSITÄT BAYREUTH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANALCIME; DIFFUSION; ELECTRICAL CONDUCTIVITY; HEAT CAPACITY; HIGH TEMPERATURE; LOW PRESSURE; MAGNETOTELLURIC METHOD; MANTLE; THERMODYNAMIC PROPERTY;

EID: 80052544335     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2010JB008072     Document Type: Article

References (50)

1. 4 and thermodynamic properties of jadeite, nepheline, and calcium ferrite-type phase, Phys. Earth Planet. Inter., 130, 49-58, doi:10.1016/S0031-9201 (01) 00305-3. (Pubitemid 34281384)
2. Anderson, D. L., and C. Sammis (1970), Partial melting in the upper mantle, Phys. Earth Planet. Inter., 3, 41-50, doi:10.1016/0031-9201 (70) 90042-7.
3. Angell, C. A., P. A. Cheeseman, and S. Tamaddon (1982), Pressure enhancement of ion mobilities in liquid silicates from computer simulation studies to 800 kilobars, Science, 218, 885-887, doi:10.1126/science. 218.4575.885. (Pubitemid 12288595)
4. Asimow, P. D., and T. J. Ahrens (2010), Shock compression of liquid silicates to 125 GPa: The anorthite-diopside join, J. Geophys. Res., 115, B10209, doi:10.1029/2009JB007145.
5. Bercovici, D., and S.-I. Karato (2003), Whole-mantle convection and the transition-zone water filter, Nature, 425, 39-44, doi:10.1038/nature01918. (Pubitemid 37101710)
6. 2 system: Compositional effects and mechanisms, Am. Mineral., 84, 345-356. (Pubitemid 29285834)
7. 8 liquid from first-principles molecular dynamics, Geochim. Cosmochim. Acta, 74, 5657-5671, doi:10.1016/j.gca.2010.02.024.
8. 3 perovskite, Geophys. J. Int., 178, 162-179, doi:10.1111/j.1365-246X.2009.04142.x.
9. de Koker, N., and L. Stixrude (2010), Theoretical computation of diffusion in minerals and melts, Rev. Mineral. Geochem., 72, 971-996, doi:10.2138/rmg.2010.72.22.
10. 4 liquid at high pressure, Geochim. Cosmochim. Acta, 72, 1427-1441, doi:10.1016/j.gca.2007. 12.019.
11. Falloon, T. J., D. H. Green, H. S. C. O'Neill, and W. O. Hibberson (1997), Experimental tests of low degree peridotite partial melt compositions: Implications for the nature of anhydrous near-solidus peridotite melts at 1 GPa, Earth Planet. Sci. Lett, 152, 149-162, doi:10.1016/S0012-821X (97) 00155-6.
12. Falloon, T. J., D. H. Green, L. V. Danyushevsky, and A. W. McNeill (2008), The composition of near-solidus partial melts of fertile peridotite at 1 and 1.5 GPa: Implications for the petrogenesis of MORB, J. Petrol, 49, 591-613, doi:10.1093/petrology/egn009.
13. Flyvbjerg, H., and H. G. Petersen (1989), Error estimates on averages of correlated data, J. Chem. Phys., 91, 461-466, doi:10.1063/1.457480.
14. Fuchser, D. (1996), Impedanzspektroskopische und kalorimetrische Untersuchungen an silikatischen Gläsern, Ph. D. dissertation, Univ. Göttingen, Göttingen, Germany.
15. Gaillard, F. (2004), Laboratory measurements of electrical conductivity of hydrous and dry silicic melts under pressure, Earth Planet. Sci. Lett, 218, 215-228, doi:10.1016/S0012-821X (03) 00639-3. (Pubitemid 38144037)
16. Guillot, B., and N. Sator (2007), A computer simulation study of natural silicate melts. Part II: High pressure properties, Geochim. Cosmochim. Acta, 71, 4538-4556, doi:10.1016/j.gca.2007.05.029. (Pubitemid 47382512)
17. Hohenberg, P., and W. Kohn (1964), Inhomogeneous electron gas, Phys. Rev. B, 136, 864-871, doi:10.1103/PhysRev. 136. B864.
18. Ita, J., and L. Stixrude (1992), Petrology, elasticity, and composition of the mantle transition zone, J. Geophys. Res., 97(B5), 6849-6866, doi:10.1029/92JB00068.
19. Karki, B. B., D. Bhattarai, and L. Stixrude (2006), First-principles calculations of the structural, dynamical and electronic properties of liquid MgO, Phys. Rev. B, 73, 174208, doi:10.1103/PhysRevB.73.174208. (Pubitemid 43726715)
20. Karki, B. B., D. Bhattarai, and L. Stixrude (2007), First-principles simulations of liquid silica: Structural and dynamical behavior at high pressure, Phys. Rev. B, 76, 104205, doi:10.1103/PhysRevB.76.104205.
21. Karki, B. B., D. Bhattarai, M. Mookherjee, and L. Stixrude (2010), Visualization-based analysis of structural and dynamical properties of simulated hydrous silicate melt, Phys. Chem. Miner., 37, 103-117, doi:10.1007/s00269-009- 0315-1.
22. 6 system, Geophys. Res. Lett, 37, L17302, doi:10.1029/2010GL044310.
23. Kohn, W., and L. J. Sham (1965), Self-consistent equations including exchange and correlation effects, Phys. Rev. A, 140, 1133-1138, doi:10.1103/PhysRev. 140. A1133.
24. 2, Geochim. Cosmochim. Acta, 52, 283-293, doi:10.1016/0016-7037 (88) 90084-1.
25. Kresse, G., and J. Furthmüller (1996), Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci., 6, 15-50, doi:10.1016/0927-0256 (96) 00008-0. (Pubitemid 126412269)
26. Kresse, G., and J. Hafner (1994), Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements, J. Phys. Condens. Matter, 6, 8245-8257, doi:10.1088/0953-8984/6/40/015.
27. 4 melts and glasses, Phys. Chem. Miner., 17, 661-673, doi:10.1007/BF00202236.
28. Labrosse, S., J. W. Hernlund, and N. Coltice (2007), A crystallizing dense magma ocean at the base of the Earth's mantle, Nature, 450, 866-869, doi:10.1038/nature06355. (Pubitemid 350231323)
29. 2 liquids from 700 to 1900 K: Extension to crustal magmatic temperatures, Contrib. Mineral. Petrol, 130, 1-11, doi:10.1007/ s004100050345. (Pubitemid 28456755)
30. McQuarrie, D. A. (1984), Statistical Mechanics, Univ. Sci. Books, Sausalito, Calif.
31. Mookherjee, M., L. Stixrude, and B. Karki (2008), Hydrous silicate melt at high pressure, Nature, 452, 983-986, doi:10.1038/nature06918. (Pubitemid 351589624)
32. Ni, H., H. Keppler, and H. Behrens (2011), Electrical conductivity of hydrous basaltic melts: Implications for partial melting in the upper mantle, Contrib. Mineral. Petrol., doi:10.1007/s00410-011-0617-4, in press.
33. Nosé, S. (1984), A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys., 81, 511-519, doi:10.1063/1.447334.
34. Poe, B. T., P. F. McMillan, D. C. Rubie, S. Chakraborty, J. Yarger, and J. Diefenbacher (1997), Silicon and oxygen self-diffusivities in silicate liquids measured to 15 Gigapascals and 2800 Kelvin, Science, 276, 1245-1248, doi:10.1126/science.276.5316.1245. (Pubitemid 27227359)
35. Revenaugh, J., and S. A. Sipkin (1994), Seismic evidence for silicate melt atop the 410-km mantle discontinuity, Nature, 369, 474-476, doi:10.1038/369474a0.
36. 8, Geochim. Cosmochim. Acta, 48, 453-470, doi:10.1016/0016-7037 (84) 90274-6.
37. 6): An ion microprobe investigation, Neues Jahrb. Mineral. Abh., 172, 245-257.
38. Rost, S., E. J. Garnero, Q. Williams, and M. Manga (2005), Seismological constraints on a possible plume root at the core-mantle boundary, Nature, 435, 666-669, doi:10.1038/nature03620. (Pubitemid 40825509)
39. Shimizu, N., and I. Kushiro (1984), Diffusivity of oxygen in jadeite and diopside melts at high pressures, Geochim. Cosmochim. Acta, 48, 1295-1303, doi:10.1016/0016-7037 (84) 90063-2.
40. Shimizu, N., and I. Kushiro (1991), The mobility of Mg, Ca and Si in diopside-jadeite liquids at high pressures, In Physical Chemistry of Magmas, edited by L. L. Perchuk and I. Kushiro, pp. 192-212, Springer, New York.
41. Stebbins, J. F., I. S. E. Carmichael, and L. K. Moret (1984), Heat capacities and entropies of silicate liquids and glasses, Contrib. Mineral. Petrol, 86, 131-148, doi:10.1007/BF00381840.
42. 3 liquid in the Earth's lower mantle, Science, 310, 297-299, doi:10.1126/science.1116952. (Pubitemid 41457193)
43. Stixrude, L., N. de Koker, N. Sun, M. Mookherjee, and B. B. Karki (2009), Thermodynamics of silicate liquids in the deep Earth, Earth Planet. Sci. Lett, 278, 226-232, doi:10.1016/j.epsl.2008.12.006.
44. 6) liquid to high pressure, Geochim. Cosmochim. Acta, 75, 3792-3802, doi:10.1016/j. gca.2011.04.004.
45. Vidale, J. E., and M. A. H. Hedlin (1998), Evidence for partial melt at the core-mantle boundary north of Tonga from the strong scattering of seismic waves, Nature, 391, 682-685, doi:10.1038/35601. (Pubitemid 28113211)
46. 3 at conditions of the Earth's deep mantle, J. Geophys. Res., 112, B03208, doi:10.1029/2005JB004135. (Pubitemid 47386338)
47. Wentzcovitch, R., and L. Stixrude (Eds.) (2010), Theoretical and Computational Methods in Mineral Physics: Geophysical Applications, Rev. Mineral. Geochem., 71, 481 pp.
48. Xu, W., C. Lithgow-Bertelloni, L. Stixrude, and J. Ritsema (2008), The effect of bulk composition and temperature on mantle seismic structure, Earth Planet. Sci. Lett, 275, 70-79, doi:10.1016/j.epsl.2008.08.012.
49. Zhang, Y., H. Ni, and Y. Chen (2010), Diffusion data in silicate melts, Rev. Mineral. Geochem., 72, 311-408, doi:10.2138/rmg.2010.72.8.
50. 8 melt: A molecular dynamics study, Acta Petrol. Sin., 20, 1461-1468. (Pubitemid 41038320)