First principles investigations on the elasticity and phase stability of grossular garnet

Journal of Geophysical Research: Solid Earth

Volumn 117, Issue 2, 2012, Pages

  Kawai, Kenji ^a   Tsuchiya, Taku ^b  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b EHIME UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPRESSION; DECOMPOSITION; ELASTICITY; GARNET; HIGH PRESSURE; LOWER MANTLE; MANTLE DISCONTINUITY; REACTION KINETICS; S-WAVE; SEISMIC ANISOTROPY; SEISMIC REFLECTION; WAVE VELOCITY;

EID: 84856951642     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2011JB008529     Document Type: Article

References (56)

1. Akaogi, M., M. Haraguchi, M. Yaguchi, and H. Kojitani (2009), Highpressure phase relations and thermodynamic properties of CaAl4Si2O11 CAS phase, Phys. Earth Planet. Inter., 173, 1-6, doi:10.1016/j.pepi.2008.10.010.
2. Aoki, K., T. Itaya, T. Shibuya, H. Masago, Y. Kon, M. Terabayashi, Y. Kaneko, T. Kawai, and S. Maruyama (2008), The youngest blueschist belt in SW Japan: Implication for the exhumation of the Cretaceous Sanbagawa high-P/T metamorphic belt, J. Metamorph. Geol., 26, 583-602, doi:10.1111/j.1525-1314. 2008.00777.x.
3. Bass, J. D. (1989), Elasticity of grossular and spessartite garnets by Brillouin spectroscopy, J. Geophys. Res., 94, 7621-7628, doi:10.1029/ JB094iB06p07621.
4. Bucher, K., and M. Frey (2002), Petrogenesis of Metamorphic Rocks, 7th ed., 376 pp., Springer, New York.
5. Ceperley, D. M., and B. J. Alder (1980), Ground state of the electron gas by a stochastic method, Phys. Rev. Lett., 45, 566-569.
6. Conrad, P. G., C. S. Zha, H. K. Mao, and R. J. Hemley (1999), The highpressure single-crystal elasticity of pyrope, grossular, and andradite, Am. Mineral., 84, 374-383. (Pubitemid 29285837)
7. da Silva, C., L. Stixrude, and R. M. Wentzcovitch (1997), Elastic constants and anisotropy of forsterite at high pressure, Geophys. Res. Lett., 24, 1963-1966, doi:10.1029/97GL01756.
8. Duan, W., B. B. Karki, and R. M. Wentzcovitch (1999), High-pressure elasticity of alumina studied by first principles, Am. Mineral., 84, 1961-1966. (Pubitemid 30109878)
9. Gréaux, S., N. Nishiyama, Y. Kono, L. Gautron, H. Ohfuji, T. Kunimoto, N. Menguy, and T. Irifune (2011), Phase transformations of Ca3Al2-Si3O12 grossular garnet to the depths of the Earth's mantle transition zone, Phys. Earth Planet. Inter., 185, 89-99, doi:10.1016/j.pepi.2011.02.001.
10. Hamann, D. R. (1996), Generalized gradient theory for silica phase transitions, Phys. Rev. Lett., 76, 660-663, doi:10.1103/PhysRevLett.76.660. (Pubitemid 126639490)
11. Hartmann, W. K., and D. R. Davis (1975), Satellite-sized planetesimals and lunar origin, Icarus, 24, 504-515, doi:10.1016/0019-1035(75)90070-6.
12. Hohenberg, P., and W. Kohn (1964), Inhomogeneous electron gas, Phys. Rev. B, 136, B864-B871, doi:10.1103/PhysRev.136.B864.
13. Irifune, T., A. E. Ringwood, and W. O. Hibberson (1994), Subduction of continental crust and terrigenous and pelagic sediments: An experimental study, Earth Planet. Sci. Lett., 126, 351-368, doi:10.1016/0012-821X(94)90117-1.
14. Karki, B. B., L. Stixrude, and R. M. Wentzcovitch (2001), High-pressure elastic properties of major materials of Earth's mantle from first principles, Rev. Geophys., 39(4), 507-534, doi:10.1029/2000RG000088. (Pubitemid 33127875)
15. Kawai, K., and T. Tsuchiya (2010), Ab initio investigation of high-pressure phase relation and elasticity in the NaAlSi2O6 system, Geophys. Res. Lett., 37, L17302, doi:10.1029/2010GL044310.
16. Kawai, K., and T. Tsuchiya (2012), Phase stability and elastic properties of the NAL and CF phases in the NaMg2Al5SiO12 system from first principles, Am. Mineral., in press.
17. Kawai, K., T. Tsuchiya, J. Tsuchiya, and S. Maruyama (2009), Lost primordial continents, Gondwana Res., 16, 581-586, doi:10.1016/j.gr.2009.05.012.
18. Kiefer, B., L. Strixrude, and R. M. Wentzcovitch (1997), Calculations of elastic constants of Mg2SiO4 at high pressures, Geophys. Res. Lett., 24, 2841-2844, doi:10.1029/97GL02975.
19. Kiefer, B., L. Stixrude, J. Hafner, and G. Kresse (2001), First principle calculation of the elastic behavior of wadsleyite at high pressures, Am. Mineral., 86, 1387-1395.
20. Kohn, W., and L. J. Sham (1965), Self-consistent equations including exchange and correlation effects, Phys. Rev. A, 140, 1133-1138.
21. Kono, Y., S. Gréaux, Y. Higo, H. Ohfuji, and T. Irifune (2010), Pressure and temperature dependences of elastic properties of grossular garnet up to 17 GPa and 1650 K, J. Earth Sci., 21, 782-791, doi:10.1007/s12583-010- 0112-2.
22. Koziol, A. M., and R. C. Newton (1988), Redetermination of the anorthite breakdown reaction and improvement of the plagioclase-garnet-Al2SiO5-quartz geobarometer, Am. Mineral., 73, 216-223.
23. Kushiro, I., and T. Fujii (1977), Floatation of plagioclase in magma at high pressures and its bearing on the origin of anorthosite, Proc. Jpn. Acad. Ser. B, 53, 262-266, doi:10.2183/pjab.53.262.
24. Li, L., D. J. Weidner, J. Brodholt, D. Alfe, G. D. Price, R. Caracas, and R. Wentzcovitch (2006), Elasticity of CaSiO3 perovskite at high pressure and high temperature, Phys. Earth Planet. Inter., 155, 249-259, doi:10.1016/j.pepi. 2005.12.006. (Pubitemid 44255071)
25. Li, Z. H., Z. Q. Xu, and T. V. Gerya (2011), Flat versus steep subduction: Contrasting modes for the formation and exhumation of high- to ultrahigh-pressure rocks in continental collision zones, Earth Planet. Sci. Lett., 301, 65-77, doi:10.1016/j.epsl.2010.10.014.
26. Mao, H. K., L. C. Chen, R. J. Hemley, A. P. Jephcoat, Y. Wu, and W. A. Bassett (1989), Stability and equation of state of CaSiO3-perovskite to 134 GPa, J. Geophys. Res., 94, 17,889-17,894, doi:10.1029/JB094iB12p17889.
27. Monkhorst, H. J., and J. D. Pack (1976), Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188-5192, doi:10.1103/PhysRevB. 13.5188.
28. Novak, G. A., and G. V. Gibbs (1971), The crystal chemistry of the silicate garnets, Am. Mineral., 56, 791-825.
29. Olijnyk, H., E. Paris, C. A. Geiger, and G. A. Lager (1991), Compressional study of katoite [Ca3Al2(O4H4)3] and grossular garnet, J. Geophys. Res., 96, 14,313-14,318, doi:10.1029/91JB01180.
30. Omori, S., J. G. Liou, R. Y. Zhang, and Y. Ogasawara (1998), Petrogenesis of impure dolomitic marble from the Dabie Mountains, central China, Isl. Arc, 7, 98-114, doi:10.1046/j.1440-1738.1998.00189.x. (Pubitemid 28441238)
31. Pavese, A., V. Diella, V. Pischedda, M. Merli, R. Bocchio, and M. Mezouar (2001), Pressure-volume-temperature equation of state of andradite and grossular, by high-pressure and -temperature powder diffraction, Phys. Chem. Miner., 28, 242-248, doi:10.1007/s002690000144. (Pubitemid 32686677)
32. Perdew, J. P., and A. Zunger (1981), Self-interaction correction to density functional approximations for many-electron systems, Phys. Rev. B, 23, 5048-5079, doi:10.1103/PhysRevB.23.5048.
33. Perdew, J. P., K. Burke, and M. Ernzerhof (1996), Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865-3868, doi:10.1103/ PhysRevLett.77.3865. (Pubitemid 126631804)
34. Richet, P., J.-A. Xu, and H.-K. Mao (1988), Quasi-hydrostatic compression of ruby to 500 Kbar, Phys. Chem. Miner., 16, 207-211, doi:10.1007/BF00220687.
35. Scholl, D. W., and R. von Huene (2007), Crustal recycling at modern subduction zones applied to the past-Issues of growth and preservation of continental basement crust, mantle geochemistry, and supercontinent reconstruction, Mem. Geol. Soc. Am., 200, 9-32, doi:10.1130/2007.1200(02).
36. Shim, S.-H., T. S. Duffy, and G. Shen (2000), The equation of state of CaSiO3 perovskite to 108 GPa at 300 K, Phys. Earth Planet. Inter., 120, 327-338, doi:10.1016/S0031-9201(00)00154-0. (Pubitemid 30491852)
37. Simmons, N. A., and H. Gurrola (2000), Multiple seismic discontinuities near the base of the transition zone in the Earth's mantle, Nature, 405, 559-562, doi:10.1038/35014589. (Pubitemid 30367725)
38. Takafuji, N., T. Yagi, N. Miyajima, and T. Sumita (2002), Study on Al2O3 content and phase stability of aluminous-CaSiO3 perovskite at high pressure and temperature, Phys. Chem. Miner., 29, 532-537, doi:10.1007/s00269-002-0271-5.
39. Tamai, H., and T. Yagi (1989), High-pressure and high-temperature phase relations in CaSiO3 and CaMgSi2O6 and elasticity of perovskite-type CaSiO3, Phys. Earth Planet. Inter., 54, 370-377, doi:10.1016/0031-9201(89)90254-9.
40. Tarrida, M., and P. Richet (1989), Equation of state of CaSiO3 perovskite to 96 GPa, Geophys. Res. Lett., 16, 1351-1354, doi:10.1029/GL016i011p01351.
41. Troullier, N., and J. L. Martins (1991), Efficient pseudopotential for planewave calculations, Phys. Rev. B, 43, 1993-2006, doi:10.1103/PhysRevB.43. 1993.
42. Tsuchiya, T. (2011), Elasticity of subducted basaltic crust at the lower mantle pressures: Insights on the nature of deep mantle heterogeneity, Phys. Earth Planet. Inter., 188, 142-149, doi:10.1016/j.pepi.2011.06.018.
43. Tsuchiya, T., and J. Tsuchiya (2006), Effect of impurity on the elasticity of perovskite and postperovskite: Velocity contrast across the postperovskite transition in (Mg,Fe,Al)(Si,Al)O3, Geophys. Res. Lett., 33, L12S04, doi:10.1029/2006GL025706. (Pubitemid 44687745)
44. Tsuchiya, T., J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch (2004a), Phase transition in MgSiO3 perovskite in the Earth's lower mantle, Earth Planet. Sci. Lett., 224, 241-248, doi:10.1016/j.epsl.2004.05.017. (Pubitemid 39102603)
45. Tsuchiya, T., J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch (2004b), Elasticity of post-perovskite MgSiO3, Geophys. Res. Lett., 31, L14603, doi:10.1029/2004GL020278. (Pubitemid 39300455)
46. Tsuchiya, J., T. Tsuchiya, and R. M. Wentzcovitch (2005), Transition from the Rh2O3(II)-to-CaIrO3 structure and the high-pressure-temperature phase diagram of alumina, Phys. Rev. B, 72, 020103, doi:10.1103/PhysRevB.72.020103. (Pubitemid 41506803)
47. Vanderbilt, D. (1990), Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B, 41, 7892-7895, doi:10.1103/PhysRevB.41.7892.
48. Vinnik, L., S. Chevrot, and J.-P. Montagner (1998), Seismic evidence of flow at the base of the upper mantle, Geophys. Res. Lett., 25, 1995-1998, doi:10.1029/98GL01418.
49. Wang, X., and J. G. Liou (1993), Ultra-high-pressure metamorphism of carbonate rocks in the Dabie Mountains, central China, J. Metamorph. Geol., 11, 575-588, doi:10.1111/j.1525-1314.1993.tb00173.x. (Pubitemid 23394554)
50. Wang, Y., D. J. Weidner, and F. Guyot (1996), Thermal equation of state of CaSiO3 perovskite, J. Geophys. Res., 101, 661-672, doi:10.1029/95JB03254. (Pubitemid 26461778)
51. Wentzcovitch, R. M. (1991), Invariant molecular dynamics approach to structural phase transitions, Phys. Rev. B, 44, 2358-2361, doi:10.1103/PhysRevB. 44.2358.
52. Wirth, R., C. Vollmer, F. Brenker, S. Matsyuk, and F. Kaminsky (2007), Inclusions of nanocrystalline hydrous aluminium silicate "Phase Egg" in superdeep diamonds from Juina (Mato Grosso State, Brazil), Earth Planet. Sci. Lett., 259, 384-399, doi:10.1016/j.epsl.2007.04.041. (Pubitemid 46991535)
53. Wu, Y., Y. Fei, and Z. L. X. Jin (2009), The fate of subducted upper continental crust: An experimental study, Earth Planet. Sci. Lett., 282, 275-284, doi:10.1016/j.epsl.2009.03.028.
54. Yu, Y. G., R. M. Wentzcovitch, T. Tsuchiya, K. Umemoto, and D. J. Weidner (2007), First principles investigation of the post spinel transition in Mg2SiO4, Geophys. Res. Lett., 34, L10306, doi:10.1029/2007GL029462. (Pubitemid 47064807)
55. Yusa, H., T. Yagi, and N. Shimobayashi (1995), A new unquenchable highpressure polymorph of Ca3Al2Si3O12, Phys. Earth Planet. Inter., 92, 25-31.
56. Zhang, L., H. Ashbahs, A. Kutoglu, and C. A. Geiger (1999), Single-crystal hydrostatic compression of synthetic pyrope, almandine, spessartine, grossular and andradite garnets at high pressures, Phys. Chem. Miner., 27, 52-58, doi:10.1007/s002690050240. (Pubitemid 30233787)