The axial ratio of hcp iron at the conditions of the Earth's inner core

Physics of the Earth and Planetary Interiors

Volumn 152, Issue 1-2, 2005, Pages 67-77

  Gannarelli, C M S ^a   Alfe D ^a   Gillan, M J ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Ab initio; Anisotropy; Core; Elasticity

Indexed keywords

ANISOTROPY; COMPUTER SIMULATION; EARTH (PLANET); ELASTICITY; FREE ENERGY; IRON; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; STATISTICAL MECHANICS; THERMAL STRESS;

AB INITIO CALCULATIONS; AXIAL RATIO; EARTH CORE;

GEOPHYSICS;

INNER CORE; IRON; PHASE TRANSITION;

EID: 24044471638     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2005.06.003     Document Type: Article

References (46)

1. Alfé, D., 1998. Program available at http://chianti.geol.ucl.ac.uk/dario
2. D. Alfè M.J. Gillan G.D. Price Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core J. Chem. Phys. 116 2002 7127
3. D. Alfè G. Kresse M.J. Gillan Structure and dynamics of liquid iron under Earth's core conditions Phys. Rev. B 61 2000 132
4. D. Alfè G.D. Price M.J. Gillan Thermodynamics of hexagonal-close-packed iron under Earth's core conditions Phys. Rev. B 64 2001 045123
5. D. Alfè G.D. Price M.J. Gillan Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations Phys. Rev. B 65 2002 165118
6. H.C. Andersen Molecular dynamics simulations at constant pressure and/or temperature J. Chem. Phys. 72 1980 2384
7. C. Beghein J. Trampert Robust normal mode constraints on inner-core anisotropy from model space search Science 299 2003 552
8. A.B. Belonoshko R. Ahuja B. Johansson Quasi-ab initio molecular dynamic study of Fe melting Phys. Rev. Lett. 84 2000 3638
9. A.B. Belonoshko R. Ahuja B. Johansson Stability of the body-centred-cubic phase of iron in the Earth's inner core Nature 424 2003 1032
10. P.E. Blöchl Projector augmented-wave method Phys. Rev. B 50 1994 953
11. E.R. Cowley J. Gross Z.X. Gong G.K. Horton Cell-cluster and self-consistent calculations for a model sodium-chloride crystal Phys. Rev. B 42 1990 3135
12. K.C. Creager Anisotropy of the inner core from differential travel-times of the phases pkp and pkikp Nature 356 1992 309
13. C.M.S. Gannarelli D. Alfè M.J. Gillan The particle-in-cell model for ab initio thermodynamics: Implications for the elastic anisotropy of the Earth's inner core Phys. Earth Planet In. 139 2003 243
14. J.O. Hirshfelder C.F. Curtiss R.B. Bird Molecular Theory of Gases and Liquids 1954 John Wiley and Sons, Inc. New York
15. P. Hohenberg W. Kohn Inhomogeneous electron gas Phys. Rev. 136 1964 B864
16. A.C. Holt W.G. Hoover S.G. Gray D.R. Shortle Comparison of the lattice-dynamics and cell-model approximations with Monte-Carlo thermodynamic properties Physica 49 1970 61
17. A.C. Holt M. Ross Calculations of the Grüneisen parameter of some models of the solid Phys. Rev. B 1 1970 2700
18. M. Ishii A.M. Dziewonski The innermost inner core of the Earth: Evidence for a change in anisotropic behaviour at the radius of about 300 km Proc. Natl. Acad. Sci. U.S.A. 99 2002 14026
19. R.O. Jones O. Gunnarsson The density functional formalism, its applications and prospects Rev. Mod. Phys. 61 1989 689
20. W. Kohn L. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. 140 1965 A1133
21. G. Kresse J. Furthmüller Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 1996 15
22. G. Kresse J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 1996 11169
23. G. Kresse J. Furthmüller J. Hafner Force constant approach to phonon dispersion relations of diamond and graphite Europhys. Lett. 32 1995 729
24. G. Kresse D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1999 1758
25. A. Laio S. Bernard G.L. Chiarotti S. Scandolo E. Tosatti Physics of iron at Earth's core conditions Science 287 2000 1027
26. Y. Ma M. Somayazulu G. Shen H.K. Mao J. Shu R. Hemley In situ X-ray diffraction studies of iron to Earth-core conditions Phys. Earth Planet In. 143-144 2004 455
27. H.K. Mao J. Xu V.V. Struzhkin J. Shu R.J. Hemley W. Sturhahn M.Y. Hu E.E. Alp L. Vočadlo D. Alfè G.D. Price M.J. Gillan M. Schwoerer-Böhning D. Häusermann P. Eng G. Shen H. Giefers R. Lübbers G. Wortmann Phonon density of states of iron up to 153 GPa Science 292 2001 914
28. N.D. Mermin Thermal properties of the inhomogeneous electron gas Phys. Rev. 137 1965 A1441
29. 3 perovskite at pressures and temperatures of the Earth's mantle Nature 411 2001 934
30. J.P. Poirier Light elements in the Earth's outer core: A critical review Phys. Earth Planet In. 85 1994 319
31. F.H. Ree A.C. Holt Thermodynamic properties of the alkali-halide crystals Phys. Rev. B 8 1973 826
32. P. Söderlind J.A. Moriarty J.M. Willis First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties Phys. Rev. B 53 1996 14063
33. X.D. Song D.V. Helmberger Seismic evidence for an inner core transition zone Science 282 1998 924
34. G. Steinle-Neumann L. Stixrude R.E. Cohen First-principles elastic constants for the hcp transition metals Fe, Co, and Re at high pressure Phys. Rev. B 60 1999 791
35. G. Steinle-Neumann L. Stixrude R.E. Cohen Physical properties of iron in the inner core In: V. Dehant K. Creager S. Zatman S.-I. Karato (Eds.) Core Structure, Dynamics and Rotation 2002 American Geophysical Union Washington, DC 137-161
36. G. Steinle-Neumann L. Stixrude R.E. Cohen O. Gülseren Elasticity of iron at the temperature of the Earth's inner core Nature 413 2001 57
37. L. Stixrude R.E. Cohen High-pressure elasticity of iron and anisotropy of Earth's inner-core Science 267 1995 1972
38. L. Stixrude R.E. Cohen D.J. Singh Iron at high pressure: linearized-augmented-plane-wave computations in the generalized-gradient approximation Phys. Rev. B 50 1994 6442
39. L. Stixrude E. Wasserman R.E. Cohen Composition and temperature of Earth's inner core J. Geophys. Res. [Space Phys.] 102 1997 24729
40. J. Tromp Support for anisotropy of the Earth's inner-core from free oscillations Nature 366 1993 678
41. L. Vočadlo D. Alfè M.J. Gillan I.G. Wood J.P. Brodholt G.D. Price Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core Nature 424 2003 536
42. L. Vocadlo J. Brodholt D. Alfe M.J. Gillan G.D. Price Ab initio free energy calculations on the polymorphs of iron at core conditions Phys. Earth Planet In. 117 2000 123
43. L. Vočadlo G.A. de Wijs G. Kresse M.J. Gillan G.D. Price First principles calculations on crystalline and liquid iron at Earth's core conditions Faraday Discuss. 106 1997 205
44. Y. Wang J.P. Perdew Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling Phys. Rev. B 44 1991 13298
45. E. Wasserman L. Stixrude R.E. Cohen Thermal properties of iron at high pressures and temperatures Phys. Rev. B 53 1996 8296
46. K. Westra E.R. Cowley Cell-cluster expansion for an anharmonic solid Phys. Rev. B 11 1975 4008