Ab initio investigation on the high-temperature thermodynamic properties of Fe3+-bearing MgSiO3 perovskite

Journal of Geophysical Research: Solid Earth

Volumn 118, Issue 1, 2013, Pages 83-91

  Tsuchiya, Taku ^a   Wang, Xianlong ^a  

^a EHIME UNIVERSITY   (Japan)

Author keywords

Ab initio density functional method; Earth's lower mantle; high'temperature thermodynamics; iron'bearing perovskite

Indexed keywords

EXPERIMENTAL MINERALOGY; EXPERIMENTAL STUDY; HIGH PRESSURE; HIGH TEMPERATURE; IRON; LATTICE DYNAMICS; LOWER MANTLE; P-T CONDITIONS; PEROVSKITE; THERMODYNAMICS;

EID: 84877123105     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2012JB009696     Document Type: Article

References (44)

1. 3 ilmenite and perovskite, Phys. Chem. Minerals, 35, 287-297.
2. Alfè, D., (2009), PHON: A program to calculate phonons using the small displacement method, Comp. Phys. Comm., 180, 2622-2633.
3. Anisimov, V. I., F. Aryasetiawan, and, A. I. Lichtenstein, (1997), First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method, J. Phys. Cond. Mat., 9, 767-808.
4. Badro, J., J. P. Rueff, G. Vankõ, G. Monaco, G. Fiquet, and, F. Guyot, (2004), Electronic transitions in perovskite: Possible nonconvecting layers in the lower mantle, Science, 305, 383-386.
5. 3, Earth Planet. Sci. Lett, 265, 535-545.
6. 3 perovskite, Geophys. Res. Lett., 36, L15301.
7. Brown, J. M., and, T. J. Shankland, (1981), Thermodynamic parameters in the Earth as determined from seismic profiles, Geophys. J. R. astr. Soc., 66, 579-596.
8. 3 perovskite and its effect on elastic properties, Earth Planet Sci. Lett., 68-75, 289.
9. Cococcioni, M., and, S. de Gironcoli, (2005), Linear response approach to the calculation of the effective interaction parameters in the LDA + U method, Phys. Rev. B, 71, 035105.
10. Dziewonski, A. M., and, D. L. Anderson, (1981), Preliminary reference Earth model, Phys. Earth Planet. Int., 25, 297-356.
11. Fiquet, G., A. L. Auzende, J. Siebert, A. Corgne, H. Bureau, H. Ozawa, and, G. Garbarino, (2010), Melting of peridotite to 140 Gigapascals, Science, 329, 1516-1518.
12. 3 on Fe-Mg partitioning between magnesiowüstite and magnesium silicate perovskite, Earth Planet. Sci. Lett., 199, 227-241.
13. Frost, D. J., C. Liebske, F. Langenhorst, C. A. McCammon, R. G. Trønnes, and, D. C. Rubie, (2004), Experimental evidence for the existence of iron-rich metal in the Earth's lower mantle, Nature, 428, 409-412.
14. Fukui, H., T. Tsuchiya, and, A. Q. R. Baron, (2012), Lattice dynamics calculations for ferropericlase with internally consistent LDA + U method, J. Geophys. Res., 117, B12202, doi: 10.1029/2012JB009591.
15. Giannozzi, P., et al. (2009), QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Cond. Matt., 21, 395502.
16. Hemley, R. J., and, R. E. Cohen, (1992), Silicate perovskite, Ann. Rev. Earth Planet. Sci., 20, 553-600.
17. Hohenberg, P., and, W. Kohn, (1964), Inhomogeneous electron gas, Phys. Rev., 136, B864-B871.
18. 3 Perovskite, Phys. Rev. Lett., 106, 118501.
19. Irifune, T., and, T. Tsuchiya, (2007), Mineralogy of the Earth-Phase transitions and mineralogy of the lower mantle, Treatise on Geophysics, 2, 33-62.
20. 3 perovskite up to 120 GPa, Am. Mineral., 90, 199-205.
21. 3 perovskite at high pressure, Phys. Rev. B, 62, 14750-14756.
22. Kawai, K., and, T. Tsuchiya, (2009), Temperature profile in the lowermost mantle from seismological and mineral physics joint modeling, Proc. Natl. Acad. Sci. U.S.A., 106, 22119-22123.
23. Kohn, W., and, L. J. Sham, (1965), Quantum density oscillations in an inhomogeneous electron gas, Phys. Rev., 137, A1697-A1705.
24. Li, J., V. V. Struzhkin, H. K. Mao, J. Shu, R. J. Hemley, Y. Fei, B. Mysen, P. Dera, V. Prakapenka, and, G. Shen, (2004), Electronic spin state of iron in lower mantle perovskite, Proc. Natl. Acad. Sci. U.S.A. 101, 14027-14030.
25. Li, L., J. P. Brodholt, S. Stackhouse, D. J. Weidner, M. Alfredsson, and, G. D. Price, (2005), Electronic spin state of ferric iron in Al-bearing perovskite in the lower mantle, Geophys. Res. Lett., 32, L17307.
26. Lin, J. F., H. Watson, G. Vankõ, E. E. Alp, V. B. Prakapenka, P. Dera, V. V. Struzhkin, A. Kubo, J. Zhao, C. McCammon, and, W. J. Evans, (2008), Intermediate-spin ferrous iron in lowermost mantle post-perovskite and perovskite, Narure Geoscience, 1, 688-691.
27. McCammon, C., (1997), Perovskite as a possible sink for ferric iron in the lower mantle, Nature, 387, 694-696.
28. McCammon, C., I. Kantor, O. Narygina, J. Rouquette, U. Ponkratz, I. Sergueev, M. Mezouar, V. Prakapenka, and, L. Dubrovinsky, (2008), Stable intermediate-spin ferrous iron in lower-mantle perovskite, Nature Geoscience, 1, 684-687.
29. 3 postperovskite, J. Geophys. Res. 116, B08207.
30. 3 perovskite at the lower mantle pressures and temperatures: An internally consistent LSDA + U study, Geophys. J. Int., 190, 310-322.
31. Monkhorst, H. J., and, J. D. Pack, (1976), Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188-5192.
32. Murakami, M., Y. Ohishi, N. Hirao, and, K. Hirose, (2012), A perovskitic lower mantle inferred from high-pressure, high-temperature sound velocity data, Nature, 485, 90-94.
33. Ono, S., E. Ito, and, T. Katsura, (2001), 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.
34. 3 perovskite and post-perovskite at deep lower mantle conditions, Am. Mineral., 93, 1899-1902.
35. 3 perovskite, Earth Planet. Sci. Lett., 253, 282-290.
36. 3 system, Proc. Natl. Acad. Sci. U.S.A., 105, 19160-19164.
37. 3 post-perovskite, J. Geophys. Res., 110, B02204.
38. Tsuchiya, T., (2011), Elasticity of subducted basaltic crust at the lower mantle pressures: Insights on the nature of deep mantle heterogeneity, Phys. Earth Planet. Int., 188, 142-149.
39. 3, Geophys. Res. Lett., 33, L12S04.
40. 3 perovskite in the Earth's lower mantle, Earth Planet. Sci. Lett., 224, 241-248.
41. Tsuchiya, T., R. M. Wentzcovitch, C. R. S. da Silva, and, S. de Gironcoli, (2006), Spin transition in magnesiowüstite in Earth's lower mantle, Phys. Rev. Lett., 96, 198501.
42. 3 perovskite under pressure, Earth Planet. Sci. Lett., 276, 198-206.
43. 3 perovskite-Evidence for structural phase transitions and implications for the lower mantle, J. Geophys. Res., 97, 12327-12347.
44. Zhang, E., and, A. R. Oganov, (2006), Valence state and spin transitions of iron in Earth's mantle silicates, Earth Planet. Sci. Lett., 249, 436-443.