Thermodynamic properties of MgSiO3 majorite and phase transitions near 660 km depth in MgSiO3 and Mg2SiO 4: A first principles study

Journal of Geophysical Research: Solid Earth

Volumn 116, Issue 2, 2011, Pages

  Yu, Yonggang G ^a,b   Wentzcovitch, Renata M ^b,c   Vinograd, Victor L ^d   Angel, Ross J ^a  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b UNIVERSITY OF MINNESOTA   (United States)

^c TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^d GOETHE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; EQUATION OF STATE; EXPERIMENTAL MINERALOGY; ILMENITE; MAJORITE; MANTLE DISCONTINUITY; MONTE CARLO ANALYSIS; NUMERICAL MODEL; P-T CONDITIONS; PEROVSKITE; PHASE TRANSITION; THERMODYNAMICS;

EID: 79952291807     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2010JB007912     Document Type: Article

References (122)

1. 2+ partitioning among constituent minerals, Phys. Earth Planet. Inter., 19, 31-51.
2. Akaogi, M., and E. Ito (1993), Refinement of enthalpy measurement of MgSiO3 perovskite and negative pressure-temperature slope (Pubitemid 24419216)
3. 12: Transition boundaries with positive pressure-temperature slopes, Phys. Earth Planet. Inter., 114(3), 129-140. (Pubitemid 29450023)
4. Akaogi, M., A. Navrotsky, T. Yagi, and S.-I. Akimoto (1987), Pyroxenegarnet transformations: Thermochemistry and elasticity of garnet solid solutions, and application to a pyrolite mantle, in High Pressure Research in Mineral Physics, Geophys. Monogr. Ser., vol. 39, edited by M. Manghnani and Y. Syono, pp. 251-260, AGU, Washington, D. C.
5. 12 at high pressures and high temperatures: phase equilibria, calorimetry and implications for mantle structure, Phys. Earth Planet. Inter., 132(4), 303-324.
6. Anderson, O. L., D. L. Isaak, and H. Oda (1991), Thermoelastic parameters for six minerals at high temperature, J. Geophys. Res., 96, 18, 037-18, 046, doi:10.1029/91JB01579.
7. 3 garnet synthesized at 17 GPa and 1800°C, Am. Mineral., 74, 509-512.
8. Baroni, S., S. de Gironcoli, A. D. Corso, and P. Giannozzi (2001), Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys., 73, 515-562.
9. Brown, J. M., and T. J. Shankland (1981), Thermodynamic parameters in the Earth as determined from seismic profiles, Geophys. J. Int., 66, 579-596.
10. Capillas, C., E. Kroumova, M. I. Aroyo, J. M. Perez-Mato, H. T. Stokes, and D. M. Hatch (2003), SYMMODES: A software package for group-theoretical analysis of structural phase transitions, J. Appl. Crystallogr., 36, 953-954.
11. Carrier, P., R. Wentzcovitch, and J. Tsuchiya (2007), First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation, Phys. Rev. B, 76(6), 064, 116.
12. Ceperley, D. M., and B. J. Alder (1980), Ground state of the electron gas by a stochastic method, Phys. Rev. Lett, 45, 566-569.
13. Chopelas, A. (1999), Estimates of mantle relevant Clapeyron slopes in the MgSiO3 system from high-pressure spectroscopic data, Am. Mineral., 84, 233-244. (Pubitemid 29289915)
14. Christensen, U. R., and D. A. Yuen (1984), The interaction of a subducting lithosphere slab with a chemical or phase boundary, J. Geophys. Res., 89, 4389-4402, doi:10.1029/JB089iB06p04389.
15. 3 phase boundaries measured in the laser-heated diamond cell, Earth. Planet. Sci. Lett, 219 (3-4), 285-296. (Pubitemid 38335590)
16. Dal Corso, A., S. Baroni, R. Resta, and S. de Gironcoli (1993), Ab initio calculation of phonon dispersions in II-VI semiconductors, Phys. Rev. B, 47, 3588-3592.
17. Davies, G. F. (2000), Dynamic Earth: Plates, Plumes and Mantle Convection, Cambridge Univ. Press, New York.
18. Deuss, A., and J. Woodhouse (2001), Seismic observations of splitting of the mid-transition zone discontinuity in Earth's mantle, Science, 294, 354-357. (Pubitemid 32963399)
19. Downs, J. W., and M. S. T. Bukowinski (1997), Variationally induced breathing equations of state of pyrope, grossular, and majorite garnets, Geophys. Res. Lett, 24, 1959-1962.
20. Dziewonski, A. M., and D. L. Anderson (1981), Preliminary reference Earth model, Phys. Earth Planet. Inter., 25, 297-356.
21. Ganguly, J., A. M. Freed, and S. K. Saxena (2009), Density profiles of oceanic slabs and surrounding mantle: Integrated thermodynamic and thermal modeling, and implications for the fate of slabs at the 660 km discontinuity, Phys. Earth Planet. Inter., 172 (3-4), 257-267.
22. Gasparik, T. (1990), Phase relations in the transition zone, J. Geophys. Res., 95, 15, 751-15, 769.
23. Gasparik, T. (1996), Melting experiments on the enstatite-diopside join at 70-224 kbar, including the melting of diopside, Contrib. Mineral. Petrol., 124(2), 139-153.
24. Gerald Pacalo, R. E., and D. J. Weidner (1997), Elasticity of majorite, MgSiO3 tetragonal garnet, Phys. Earth Planet. Inter., 99, 145-154.
25. Giannozzi, P., S. de Gironcoli, P. Pavone, and S. Baroni (1991), Ab initio calculation of phonon dispersions in semiconductors, Phys. Rev. B, 43, 7231-7242.
26. Giannozzi, P., et al. (2009), QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter, 21, 5502, doi:10.1088/0953-8984/21/39/395502.
27. Gu, Y., A. Dziewonski, and C. Agee (1998), Global de-correlation of the topography of transition zone discontinuities, Earth. Planet. Sci. Lett., 157 (1-2), 57-67. (Pubitemid 28388575)
28. 12)-majorite (MgSiO3 garnets solid solution), Phys. Chem. Miner., 27, 445-452. (Pubitemid 30655085)
29. 3 garnet: Implications to mantle mineralogy, Am. Mineral, 74, 1221-1224.
30. Hazen, R. M., R. T. Downs, P. G. Conrad, L. W. Finger, and T. Gasparik (1994), Comparative compressibilities of majorite-type garnets, Phys. Chem. Miner., 21, 344-349.
31. 12), and garnet symmetry in the Earth's transition zone, Phys. Chem. Miner., 24(3), 206-221.
32. Hirose, K. (2002), Phase transitions in pyrolitic mantle around 670-km depth: Implications for upwelling of plumes from the lower mantle, J. Geophys. Res., 107 (B4), 2078, doi:10.1029/2001JB000597.
33. Hirose, K., Y. Fei, Y. Ma, and H. Mao (1999), The fate of subducted basaltic crust in the Earth's lower mantle, Nature, 397, 53-56, doi:10.1038/16225. (Pubitemid 29038245)
34. 3, Geophys. Res. Lett., 28(23), 4351-4354, doi:10.1029/2001GL013549. (Pubitemid 34046059)
35. 12: Implications for the nature of the seismic discontinuities in the Earth's mantle, Earth. Planet. Sci. Lett., 184, 567-573, doi:10.1016/S0012-821X (00) 00354-X. (Pubitemid 32243106)
36. Hofmeister, A. M., P. A. Giesting, B. Wopenka, G. D. Gwanmesia, and B. L. Jolliff (2004), Vibrational spectroscopy of pyrope-majorite garnets; structural implications, Am. Mineral, 89, 132-146. (Pubitemid 38179074)
37. Hohenberg, P., and W. Kohn (1964), Inhomogeneous electron gas, Phys. Rev., 136, 864-871.
38. Horiuchi, H., M. Hirono, E. Ito, and Y. Matsui (1982), MgSiO3 (ilmenitetype): Single crystal X-ray diffraction study, Am. Mineral, 67, 788-793.
39. Houston, H. (2007), Deep earthquakes, in Treatise on Geophysics, edited by G. Schubert, pp. 321-350, Elsevier, Amsterdam, doi:10.1016/B978-044452748-6. 00071-7.
40. Irifune, T. (1994), Absence of an aluminous phase in the upper part of the Earth's lower mantle, Nature, 370, 131-133, doi:10.1038/370131a0.
41. Irifune, T., and A. E. Ringwood (1987), Phase transformations in primitive MORB and pyrolite compositions to 25 GPa and some geophysical implications, in High Pressure Research in Mineral Physics, Geophys. Monogr. Ser., vol. 39, edited by M. Manghnani and Y. Syono, pp. 231-242, AGU, Washington, D. C.
42. 6 at pressures up to 25 GPa, Geophys. Res. Lett, 16, 187-190.
43. Irifune, T., Y. Higo, T. Inoue, Y. Kono, H. Ohfuji, and K. Funakoshi (2008), Sound velocities of majorite garnet and the composition of the mantle transition region, Nature, 451, 814-817. (Pubitemid 351253168)
44. Ita, J., and L. Stixrude (1992), Petrology, elasticity, and composition of the mantle transition zone, J. Geophys. Res., 97, 6849-6866.
45. 4 and some geophysical implications, J. Geophys. Res., 94, 10, 637-10, 646.
46. Ito, E., and H. Yamada (1982), Stability relations of silicate spinels, ilmenites and perovskites, in High Pressure Research in Mineral Physics, edited by S. Akamoto and M. H. Manghnani, pp. 405-419, Terra Sci., Tokyo.
47. 3 perovskite and ilmenite from ab initio calculations, Earth. Planet. Sci. Lett, 295, 477-486, doi:10.1016/j.epsl.2010. 04.026.
48. 29Si MAS NMR spectroscopy, in High Pressure Research: Application to Earth and Planetary Sciences, edited by Y. Syono and M. Manghnani, pp. 89-100, Terra Sci., Tokyo.
49. 3 ilmenite at high pressure, J. Geophys. Res., 107 (B11), 2267, doi:10.1029/2001JB000702.
50. 3 perovskite at high pressure, Phys. Rev. B, 62, 14, 750-14, 756. (Pubitemid 32323690)
51. 3 perovskite at 25 GPa by double-stage multianvil system, J. Geophys. Res., 100, 20, 475-20, 481, doi:10.1029/95JB01688.
52. Kavner, A., S. V. Sinogeikin, R. Jeanloz, and J. D. Bass (2000), Equation of state and strength of natural majorite, J. Geophys. Res., 105, 5963-5972.
53. Kesson, S. E., J. D. Fitz Gerald, and J. M. G. Shelley (1994), Mineral chemistry and density of subducted basaltic crust at lower-mantle pressures, Nature, 372, 767-769, doi:10.1038/372767a0.
54. Knittle, E., R. Jeanloz, and G. L. Smith (1986), Thermal expansion of silicate perovskite and stratification of the Earth's mantle, Nature, 319, 214-216. (Pubitemid 16284761)
55. Kohn, W., and L. J. Sham (1965), Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, 1133-1138.
56. Kokalj, A. (2003), Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, Comput. Mater. Sci., 28(2), 155-168.
57. 2 up to 28 GPa: Phase relations of garnet, ilmenite and perovskite, Phys. Earth Planet. Inter., 121 (1-2), 85-102.
58. Kubo, T., E. Ohtani, T. Kondo, T. Kato, M. Toma, T. Hosoya, A. Sano, T. Kikegawa, and T. Nagase (2002), Metastable garnet in oceanic crust at the top of the lower mantle, Nature, 420(6917), 803-806. (Pubitemid 36019625)
59. 3 by in situ X-ray diffraction and quench experiments, Phys. Chem. Miner., 27, 523.
60. Li, B., and R. C. Liebermann (2007), Indoor seismology by probing the Earth's interior by using sound velocity measurements at high pressures and temperatures, Proc. Natl. Acad. Sci. U. S. A., 104, 9145-9150. (Pubitemid 47185747)
61. Li, L., D. J. Weidner, J. Brodholt, and G. D. Price (2007), Ab initio study on the effect of cation-ordering and pressure on the elasticity of majorite and majorite-pyrope solid solution, Earth. Planet. Sci. Lett, 256, 28-35.
62. Litasov, K., E. Ohtani, A. Sano, A. Suzuki, and K. Funakoshi (2005), In situ X-ray diffraction study of post-spinel transformation in a peridotite mantle: Implication for the 660-km discontinuity, Earth. Planet. Sci. Lett, 238, 311-328. (Pubitemid 41511622)
63. Lundqvist, S., and N. M. March (Eds.) (1983), Theory of the Inhomogeneous Electron Gas, Plenum, New York.
64. Machetel, P., and P. Weber (1991), Intermittent layered convection in a model mantle with an endothermic phase change at 670 km, Nature, 350, 55-57, doi:10.1038/350055a0. (Pubitemid 21926118)
65. 3-perovskites to 30 GPa, J. Geophys. Res., 96, 8069-8079.
66. McGovern, P. J., and G. Schubert (1989), Thermal evolution of the earth: effects of volatile exchange between atmosphere and interior, Earth. Planet. Sci. Lett, 96, 27-37, doi:10.1016/0012-821X (89) 90121-0.
67. 12 join: An infrared, Raman and NMR study, Phys. Chem. Miner., 16(5), 428-435.
68. Monkhorst, H. J., and J. D. Pack (1976), Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188-5192.
69. 12, Phys. Chem. Miner., 27, 3-10. (Pubitemid 30233783)
70. 3, Am. Mineral, 84 (7-8), 1135-1143. (Pubitemid 30005533)
71. Niu, F., and H. Kawakatsu (1995), Direct evidence for the undulation of the 660-km discontinuity beneath Tonga: Comparison of Japan and California array data, Geophys. Res. Lett, 22, 531-534, doi:10.1029/94GL03332.
72. Oguri, K., N. Funamori, T. Uchida, N. Miyajima, T. Yagi, and K. Fujino (2000), Post-garnet transition in a natural pyrope: A multi-anvil study based on in situ X-ray diffraction and transmission electron microscopy, Phys. Earth Planet. Inter., 122, 175-186. (Pubitemid 32166166)
73. 3 at high pressures and 1800°C, Earth. Planet. Sci. Lett, 102, 158-166, doi:10.1016/0012-821X (91) 90005-3.
74. Ohtani, E., K. Litasov, T. Hosoya, T. Kubo, and T. Kondo (2004), Water transport into the deep mantle and formation of a hydrous transition zone, Phys. Earth Planet. Inter., 143, 255-269. (Pubitemid 38653435)
75. 3 in the Earth's lower mantle: Perovskite and garnet at 1200 km depth, J. Geophys. Res., 99, 19, 901-19, 915, doi:10.1029/94JB01752.
76. 3 using synchrotron radiation, Geophys. Res. Lett., 28, 835-838, doi:10.1029/1999GL008446. (Pubitemid 32569253)
77. Ono, S., E. Ito, and T. Katsura (2001b), Mineralogy of subducted basaltic crust (MORB) from 25 to 37 GPa, and chemical heterogeneity of the lower mantle, Earth. Planet. Sci. Lett, 190, 57-63, doi:10.1016/S0012-821X (01) 00375-2. (Pubitemid 32719346)
78. 3 perovskite and ilmenite, Earth. Planet. Sci. Lett, 252, 152-161, doi:10.1016/j.epsl.2006.09. 036. (Pubitemid 44742726)
79. Perdew, J., and A. Zunger (1981), Self-interaction correction to densityfunctional approximations for many-electron systems, Phys. Rev. B, 23(10), 5048-5079.
80. Perdew, J. P., and A. Ruzsinszky (2010), Density functional theory of electronic structure: A short course for mineralogists and geophysicists, in Theoretical and Computational Methods in Mineral Physics: Geophysical Applications, Rev. Mineral. Geochem., vol. 71, edited by R. M. Wentzcovitch and L. Stixrude, pp. 1-18, Mineral. Soc. of Am., Washington, D. C.
81. Perdew, J. P., K. Burke, and M. Ernzerhof (1996), Generalized gradient approximation made simple, Phys. Rev. Lett, 77, 3865-3868. (Pubitemid 126631804)
82. 29Si and Al MAS NMR spectroscopy, Am. Mineral, 77 (7-8), 704-712. (Pubitemid 23384345)
83. Prewitt, C. T., and A. W. Sleight (1969), Garnet-like structures of highpressure cadmium germanate and calcium germanate, Science, 163, 386-387, doi:10.1126/science.163.3865.386.
84. 3-rich garnet revealed by Raman spectroscopy, Am. Mineral, 81, 1289-1292. (Pubitemid 27188885)
85. 3 ilmenite, Am. Mineral, 81 (1-2), 45-50.
86. Ringwood, A. E. (1967), The pyroxene-garnet transformation in the Earth's mantle, Earth. Planet. Sci. Lett, 2, 255-263.
87. Ringwood, A. E. (1975), Composition and Petrology of the Earth's Mantle, McGraw-Hill, New York.
88. Ringwood, A. E., and M. Seabrook (1963), High-pressure phase transformations in germanate pyroxenes and related compounds, J. Geophys. Res., 68, 4601-4609.
89. 3 perovskite from 77 to 400 K, Phys. Chem. Miner., 16, 415-420, doi:10.1007/BF00197010.
90. 3 at pressures up to 24 GPa and temperatues up to 2200°C: Phase stability and properties of tetragonal garnet, in High Pressure Research in Mineral Physics, Geophys. Monogr. Ser., vol. 39, edited by M. Manghnani and Y. Syono, pp. 209-219, AGU, Washington, D. C.
91. Schubert, G., D. A. Yuen, and D. L. Turcotte (1975), Role of phase-transitions in a dynamic mantle, Geophys. J. R. Astron. Soc, 42(2), 705-735.
92. Shearer, P. M. (1990), Seismic imaging of upper-mantle structure with new evidence for a 520-km discontinuity, Nature, 344(6262), 121-126.
93. Shearer, P. M., and M. P. Flanagan (1999), Seismic velocity and density jumps across the 410-and 660-kilometer discontinuities, Science, 285(5433), 1545-1548. (Pubitemid 29420574)
94. Sinogeikin, S. V., and J. D. Bass (2002), Elasticity of Majorite and a Majorite-Pyrope solid solution to high pressure: Implications for the Transition Zone, Geophys. Res. Lett., 29(2), 1017, doi:10.1029/2001GL013937.
95. Smyth, J. R., S. D. Jacobsen, and R. M. Hazen (2000a), Comparative crystal chemistry of the dense oxide minerals, in High-Temperature and High Pressure Crystal Chemistry, Rev. Mineral. Geochem., vol. 41, edited by R. M. Hazen and R. T. Downs, pp. 157-186, Mineral. Soc. of Am., Washington, D. C.
96. Smyth, J. R., S. D. Jacobsen, and R. T. Downs (2000b), Comparative crystal chemistry of orthosilicate minerals, in High-Temperature and High Pressure Crystal Chemistry, Rev. Mineral. Geochem., vol. 41, edited by R. M. Hazen and R. T. Downs, pp. 187-209, Mineral. Soc. of Am., Washington, D. C.
97. Stixrude, L., and C. Lithgow-Bertelloni (2005), Mineralogy and elasticity of the oceanic upper mantle: Origin of the low-velocity zone, J. Geophys. Res., 110, B03204, doi:10.1029/2004JB002965. (Pubitemid 40959083)
98. Suzuki, I., and O. Anderson (1983), Elasticity and thermal expansion of a natural garnet up to 1000 K, J. Phys. Earth, 31, 125-138. (Pubitemid 14570872)
99. Tibi, R., D. A. Wiens, H. Shiobara, H. Sugioka, and P. J. Shore (2006), Depth of the 660-km discontinuity near the Mariana slab from an array of ocean bottom seismographs, Geophys. Res. Lett, 33, L02313, doi:10.1029/2005GL024523. (Pubitemid 43336989)
100. Troullier, N., and J. L. Martins (1991), Efficient pseudopotentials for planewave calculations, Phys. Rev. B, 43, 1993-2006.
101. 3 postperovskite, J. Geophys. Res., 110, B02204, doi:10.1029/2004JB003409. (Pubitemid 40763091)
102. 3 perovskite in the Earth's lower mantle, Earth. Planet. Sci. Lett, 224, 241-248. (Pubitemid 39102603)
103. 2, solid solution from atomistic model calculations, Mol. Simul, 32(2), 85-99. (Pubitemid 43982700)
104. Wang, Y., T. Gasparik, and R. C. Liebermann (1993), Modulated microstructure in synthetic majorite, Am. Mineral, 78 (11-12), 1165-1173. (Pubitemid 24423699)
105. 3 perovskite: Constraints on composition of the lower mantle, Phys. Earth Planet. Inter., 83, 13-40. (Pubitemid 24426498)
106. Warren, M., M. Dove, E. Myers, A. Bosenick, E. Palin, C. Sainz-Diaz, and B. Guiton (2001), Monte Carlo methods for the study of cation ordering in minerals, Miner. Mag., 65, 221-248. (Pubitemid 32614962)
107. Weidner, D. J., and Y. Wang (1998), Chemical-and Clapeyron-induced buoyancy at the 660 km discontinuity, J. Geophys. Res., 103, 7431-7442, doi: 10.1029/97JB03511.
108. Weidner, D. J., and Y. Wang (2000), Phase transformations: Implications for mantle structure, in Earth's Deep Interior: Mineral Physics and Tomography From the Atomic to the Global Scale, Geophys. Monogr. Ser., vol. 117, edited by S. I. Karato et al., pp. 215-235, AGU, Washington, D. C.
109. Wentzcovitch, R. M. (1991), Invariant molecular-dynamics approach to structural phase transitions, Phys. Rev. B., 44, 2358-2361.
110. 3, Phys. Rev. Lett, 70, 3947-3950.
111. 3-perovskite: Insights on the nature of the Earth's lower mantle, Phys. Rev. Lett, 92(1), 018501.
112. 3, Geophys. Res. Lett, 31, L10611, doi:10.1029/2004GL019704. (Pubitemid 39102736)
113. Wentzcovitch, R. M., Y. G. Yu, and Z. Wu (2010), Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory, in Theoretical and Computational Methods in Mineral Physics: Geophysical Applications, Rev. Mineral. Geochem., vol. 71, edited by R. M. Wentzcovitch and L. Stixrude, pp. 59-98, Mineral. Soc. of Am., Washington, D. C.
114. Wiggins, R. A., and D. V. Helmberger (1973), Upper mantle structure of the western United States, J. Geophys. Res., 78, 1870-1880.
115. Wu, Z., and R. M. Wentzcovitch (2007), Vibrational and thermodynamic properties of wadsleyite: A density functional study, J. Geophys. Res., 112, B12202, doi:10.1029/2007JB005036.
116. 3 tetragonal garnet, Phys. Earth Planet. Inter., 74 (1-2), 1-7. (Pubitemid 23387146)
117. Yu, Y. G., and R. M. Wentzcovitch (2006), Density functional study of vibrational and thermodynamic properties of ringwoodite, J. Geophys. Res., 111, B12202, doi:10.1029/2006JB004282. (Pubitemid 47248741)
118. 4, Geophys. Res. Lett., 34, L10306, doi:10.1029/2007GL029462. (Pubitemid 47064807)
119. 4 in Earth transition zone, Earth. Planet. Sci. Lett., 273, 115-122.
120. 3, J. Geophys. Res., 115, B02201, doi:10.1029/2009JB006329.
121. 3 at high pressures and temperatures, J. Geophys. Res., 98, 6453-6460.
122. Zhang, L., H. Ahsbahs, and A. Kutoglu (1998), Hydrostatic compression and crystal structure of pyrope to 33 GPa, Phys. Chem. Miner., 25, 301-307.