Substitution mechanism of Al ions in MgSiO3 perovskite under high pressure conditions from first-principles calculations

Earth and Planetary Science Letters

Volumn 206, Issue 3-4, 2003, Pages 617-625

  Yamamoto, Tomoyuki ^a   Yuen, David A ^b   Ebisuzaki, Toshikazu ^a  

^a RIKEN   (Japan)

^b UNIVERSITY OF MINNESOTA   (United States)

Author keywords

Aluminous perovskite; Bulk modulus; First principles calculations; Substitution mechanism

Indexed keywords

ALUMINUM; BULK MODULUS; CATION; HIGH PRESSURE; ION; PEROVSKITE; SUBSTITUTION;

EID: 0037442193     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0012-821X(02)01099-3     Document Type: Article

References (25)

1. R. Boehler, High-pressure experiments and the phase diagram of lower mantle and core materials, Rev. Geophys. 38 (2000) 221-245.
2. B.B. Karki, L. Stixrude, Seismic velocities of major silicate and oxide phases of the lower mantle, J. Geophys. Res. 104 (1999) 13025-13033.
3. G.R. Helffrich, B.J. Wood, The Earth's mantle, Nature 412 (2001) 501-507.
4. 3 : Single-crystal X-ray diffraction study, Am. Mineral. 72 (1987) 357-360.
5. 3 perovskite at lower mantle pressure and temperature conditions, Geophys. Res. Lett. 27 (2000) 21-24.
6. 3, Phys. Rev. Lett. 70 (1993) 3947-3950.
7. 3 perovskite and geophysical implications, Earth Planet. Sci. Lett. 164 (1998) 371-378.
8. 3 perovskite at high pressures and temperatures, Nature 351 (1991) 735-737.
9. 3 perovskite at lower mantle pressures, Am. Mineral. 82 (1997) 635-638.
10. 3 perovskite at pressures and temperatures of the Earth's mantle, Nature 411 (2001) 934-937.
11. J. Zhang, D.J. Weidner, Thermal equation of state of aluminum-enriched silicate perovskite, Science 284 (1999) 782-784.
12. 3 perovskite, Proc. Jpn. Acad. B76 (2000) 103-107.
13. T. Irifune, Absence of an aluminous phase in the upper part of the Earth's lower mantle, Nature 370 (1994) 131-133.
14. N.C. Richmond, J.P. Brodholt, Calculated role of aluminum in the incorporation of ferric iron into magnesium silicate perovskite, Am. Mineral. 83 (1998) 947-951.
15. 3 perovskites, Am. Mineral. 83 (1998) 1045-1053.
16. 3 perovskite, Geophys. Res. Lett. 28 (2001) 615-618.
17. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys. 64 (1992) 1045-1097.
18. J.P. Brodholt, Pressure-induced changes in the compression mechanism of aluminous perovskite in the Earth's mantle, Nature 407 (2000) 620-622.
19. W.A. Harrison, Applied Quantum Mechanics, World-Scientific, 2000, 372 pp.
20. J.P. Perdew, S. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865-3868.
21. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B41 (1990) 7892-7895.
22. H.J. Monkhorst, J.D. Pack, Special points for Brillouinzone integrations, Phys. Rev. B13 (1976) 5188-5192.
23. Y. Fei, Effects of temperature and composition on the bulk modulus of (Mg, Fe)O, Am. Mineral. 84 (1999) 272-276.
24. F. Deschamps, J. Trampert, Constraining the lower mantle reference temperature: what is possible?, submitted to Earth Planet. Sci. Lett.
25. C.R.S. Da Silva, R.M. Wentzcovitch, A. Patel, G.D. Price, S.I. Karato, The composition and geotherm of the lower mantle: constraints from the elasticity of silicate perovskite, Phys. Earth Planet. Inter. 118 (2000) 103-109.