The structure of iron under the conditions of the Earth's inner core

Geophysical Research Letters

Volumn 26, Issue 9, 1999, Pages 1231-1234

  Vočadlo, Lidunka ^a   Brodholt, John ^a   Alfè, Dario ^a   Price, Geoffrey D ^a   Gllan, Michael J ^b  

^a UNIVERSITY OF LONDON   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; ATMOSPHERIC PRESSURE; ATMOSPHERIC TEMPERATURE; CRYSTAL STRUCTURE; EARTH (PLANET); GEOLOGY; NUMERICAL METHODS; THERMODYNAMIC STABILITY; CALCULATIONS; FREE ENERGY; IRON;

DENSITY FUNCTIONAL THEORY; EARTH INNER CORE; POLYMORPHS;

IRON; CRYSTAL STRUCTURE;

CORE (PLANETARY); CRYSTAL STRUCTURE; INNER CORE; IRON;

AB INITIO; BODY-CENTRED CUBIC; EARTH'S INNER CORES; FREE-ENERGY CALCULATIONS; HEXAGONAL CLOSE PACKED; HIGH-PRESSURE AND TEMPERATURES; INNER CORE; SEISMIC ANISOTROPY;

EID: 0141830204     PISSN: 00948276     EISSN: None     Source Type: Journal    
DOI: 10.1029/1999GL900214     Document Type: Article

References (27)

1. Andrault, D., Piquet, G., Kunz, M., Visocekas, F. and Häusennann, D. The orthorhombic structure of iron: an in situ study at high temperature and high.pressure, Science, 278, 831-834. 1997.
2. Anderson, O.L. Equations of state of solids for geophysics and ceramic science, Oxford Monographs on Geology and Geophysics, 31, Oxford University Press 1995.
3. Anderson, O.L. and Duba, A. Experimental melting curve of iron revisited, J. Geophys. Res., 102, 22,659-22,669, 1997.
4. Boehler, R. Temperature in the Earth's core from the melting point measurements of iron at high static pressures, Nature, 363, 534536, 1993.
5. Born, M. and Huang, K. Dynamical Theory of Crystal Lattices, Oxford University Press, Oxford, UK, 1954.
6. Brown, J.M. and McQueen, R.G. Phase transitions, Grüneisen parameter and elasticity for shocked iron between 77 GPa and 400 GPa. J. Geophys. Res. 91, 7485-7494, 1986.
7. Duffy, T.S. and Ahrens, T.J. Thermal expansion of mantle and core materials at very high pressures, Geophys. Res. Lett., 20, 1103-1106, 1993.
8. Gao, F., Johnston, R.L. and Murrell, J.N. Empirical many-body potential energy functions for Iron, J. Phys. Chein., 97, 12073-12082, 1993.
9. Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total energy calculations using plane wave basis set, Phys. Rev. B, 54, 11169-11186, 1996.
10. Kresse, G. and Hafner, J. Norm conserving and ultrasoft pseudopotentials for first row elements and transition metals, J. Phys.: Condens. Matter, 6, 8245-8257, 1994.
11. Matsui, M. Molecular dynamics study of iron at Earth's inner core conditions, AIP Conference Proceedings, American Institute of Physics. 887-891, 1993.
12. Matsui, M. and Anderson, O.L. The case for a body centred cubic phase (α) for iron at inner core conditions, Phys. Earth Planet. Int., 103,55-62,1997.
13. 3 perovskite, Geophys. Res. Lett., 21, 1659-1662, 1994.
14. Moroni, E.G. and Jarlborg, T. Bcc and hep phase competition in Fe, Europhys. Lett., 33, 223-228, 1996.
15. Moroni, E.G., Kresse, G., Furthmüller, J. and Hafner, I. Pseudopotentials applied to magnetic Fe, Co and Ni: from atoms to solids, Phys. Rev. B., 56, 15629-15646, 1997.
16. Nguyen, J.H. and Holmes, N.C. Iron sound velocities in shock wave experiments up to 400 GPa. A GUAbstracts, 79, T21D-06, 1998.
17. Poirier, J.P. Introduction to the physics of the Earth's interior, CUP, 1991.
18. Stixrude, L.- and Cohen, R. E. Constraints on the crystalline structure of the inner core: mechanical instability of BCC iron at high pressure, Geophys. Res. Lett., 22, 125-128, 1995.
19. Saxena, S. K., Dubrovinsky L. S. and Häggkvist P. X-ray evidence for the new phase of β-iron at high temperature and high pressure, Geophys. Res. Lett., 23, 2441-2444, 1996.
20. Södelind, P., Moriarty, J. A. and Wills, J. M. First principles theory of iron up to Earth core pressures: structural, vibrational and elastic properties, Pfiys. Rev. B, 53, 14,063-14,072, 1996.
21. Stixrude, L., R. E. Cohen, and D. J. Singh, Iron at high pressure: linearised augmented plane wave computations in the generalised gradient approximation, Phys. Rev. B, 50, 6442-6445, 1994.
22. Stixrude, L., Wasserman, E. and Cohen, R.E. Composition and temperature of the Earth's inner core, J. Geophys. Res., 102, 24,729-24,739. 1997.
23. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalised eigenvalue formalism. Phys. Rev. B 41, 7892-7895 1990.
24. Vočadlo, L., de Wijs, G., Kresse, G.-, Gillan, M. and Price, G.D. First principles calculations on crystalline and liquid iron at Earth's core conditions, Faraday Discuss., 106, 205-217, 1997.
25. Wasserman, E., Stixrude, L. and Cohen, R.E. Thermal properties of iron at high pressures and temperatures, Phys. Rev. B., 53, 8296-8309, 1996.
26. de Wijs, G. A., Kresse, G., Vočadlo, L., Dobson, D., Alfe, D., Gillan, M.J. and Price, G.D. The viscosity of liquid iron at the physical conditions of the Earths core, Nature, 392, 805-807, 1998.
27. de Wijs, G.A., Kresse, G. and Gillan, M.J. First order phase transitions by first principles free energy calculations: the melting of Al, Phys. Rev. B, 57. 8223-8234, 1998.