The properties of iron under core conditions from first principles calculations

Physics of the Earth and Planetary Interiors

Volumn 140, Issue 1-3, 2003, Pages 101-125

  Vocadlo L ^a   Alfe D ^a,b   Gillan, M J ^b   Price, G David ^a  

^a UNIVERSITY OF LONDON   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Ab initio methods; Earth's core; Iron; Molecular dynamics

Indexed keywords

CORE (PLANETARY); IRON; MOLECULAR ANALYSIS; P-T CONDITIONS; THERMODYNAMIC PROPERTY;

EID: 0344719126     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2003.08.001     Document Type: Article

References (71)

1. Alfè, D., 1998. Program available from http://www.chianti.geol.ucl.ac.uk/~dario/phon.tar.z.
2. Alfè D.Ab initio molecular dynamics, a simple algorithm for charge extrapolation Comput. Phys. Commun. 118 1999 31-33
3. Alfè D.Gillan M.J.Price G.D.The melting curve of iron at the pressures of the Earth's core from ab initio calculations Nature 401 1999 462-464
4. Alfè D.Kresse G.Gillan M.J.Structure and dynamics of liquid Iron under Earth's core conditions Phys. Rev. 61 2000 132-142
5. Alfè D.Price G.D.Gillan M.J.Thermodynamics of hexagonal-close-packed iron under Earth's core conditions Phys. Rev. B64 2001 045123
6. Alfè D.Gillan M.J.Price G.D.Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data Earth Planet. Sci. Lett. 195 2002a 91-98
7. Alfè D.Price G.D.Gillan M.J.Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations Phys. Rev. B65165118 2002b 1-11
8. Alfè D.Gillan M.J.Price G.D.Ab initio chemical potential of solid and liquid solutions and chemistry of the Earth's core J. Chem. Phys. 116 2002c 7127-7136
9. Alfè D.Gillan M.J.Price G.D.Complementary approaches to the ab initio calculation of melting properties J. Chem. Phys. 116 2002d 6170-6177
10. Allègre C.J.Poirier J.P.Humler E.Hofmann A.W.The chemical composition of the Earth Phys. Earth Planet. Interiors. 134 1995 515-526
11. Allen, M.P., Tildesley, D.J., 1987. Computer Simulation of Liquids. Oxford University Press, Oxford, UK.
12. Anderson, O.L., 1995. Equations of State of Solids for Geophysics and Ceramic Science. Oxford University Press, Oxford, UK.
13. Anderson W.W.Ahrens T.J.An equation of state for liquid iron and implication for the Earth's core J. Geophys. Res. 99 1994 4273-4284
14. Andrault D.Fiquet G.Kunz M.Visocekas F.Häusermann D.The orthorhombic structure of iron: An in situ study at high temperature and high pressure Science 278 1997 831-834
15. Ball, R.D., 1989. Anharmonic lattice dynamics. In: Stoneham, A.M. (Ed.), Anharmonic Lattice Dynamics in Ionic Solids at High Temperatures. World Scientific, Singapore.
16. Belonosko A.B.Ahuja R.Johansson B.Quasi-ab initio molecular dynamic study of Fe melting Phys. Rev. Lett. 84 2000 3638-3641
17. Birch F.Elasticity and the constitution of the Earth's interior J. Geophys. Res. 57 1952 227-286
18. Boehler R.Temperature in the Earth's core from the melting point measurements of iron at high static pressures Nature 363 1993 534-536
19. Boehler R.High-pressure experiments and the phase diagram of lower mantle and core materials Rev. Geophys. 38 2000 221-245
20. Boehler R.von Bargen N.Chopelas A.Melting, thermal expansion and phase transitions of iron at high pressure J. Geophys. Res. 95 1990 21731-21736
21. Born, M., Huang, K., 1954. Dynamical Theory of Crystal Lattices. Oxford University Press, Oxford, UK.
22. Brown J.M.The equation of state of iron to 450 GPa: Another high pressure solid 18 phase? Geophys. Res. Lett. 28 2001 4339-4342
23. Brown J.M.McQueen R.G.Phase transitions, Grüneisen parameter and elasticity for shocked iron between 77 GPa and 400 Gpa J. Geophys. Res. 91 1986 7485-7494
24. Cahn R.W.Melting from within Nature 413 2001 582-583
25. Car R.Parrinello M.Unified approach for molecular dynamics and density functional theory Phys. Rev. Lett. 55 1985 2471-2474
26. Cohen, M., Heine, V., 1970. The fitting of pseudopotentials to experimental data and their subsequent application. In: Ehrenreich, H., Seitz, F., Turnbull, D. (Eds.), Solid State Physics, vol. 24, pp. 37-248.
27. de Wijs G.A.Kresse G.Gillan M.J.First order phase transitions by first principles free energy calculations: The melting of Al Phys. Rev. B57 1998 8233-8234
28. Gannarelli, C.M.S., Alfè, D., Gillan, M.J., 2003. The particle-in-cell model for ab initio thermodynamics: Implications for the elastic anisotropy of the Earth's inner core. Phys. Earth Planet. Interiors, submitted for publication.
29. Gao F.Johnston R.L.Murrell J.N.Empirical many-body potential energy functions for iron J. Phys. Chem. 97 1993 12073-12082
30. Gillan M.J.The virtual matter laboratory Contemp. Phys. 38 1997 115-130
31. Heine, V., 1970. The pseudopotential concept. In: Ehrenreich, H., Seitz, F., Turnbull, D. (Eds.), Solid State Physics, vol. 24, pp. 1-36.
32. Gubbins D.Masters G.Driving mechanisms for the Earth's dynamo Adv. Geophys. 21 1979 1-50
33. Gubbins, D., Alfè, D., Masters, G., Price, G.D., Gillan, M.J., 2003. Can the Earth's dynamo run on heat alone? Geophys. J. Int., in press.
34. Heine, V., Weaire, D., 1970. Pseudopotential theory of cohesion and structure. In: Ehrenreich, H., Seitz F., Turnbull, D. (Eds.), Solid State Physics, vol. 24, pp. 249-463.
35. Hohenberg P.Kohn W.Inhomogeneous electron gas Phys. Rev. B 136 1964 864-871
36. Kohn W.Sham L.J.Self consistent equations including exchange and correlation effects Phys. Rev. A140 1965 1133-1138
37. Jeanloz R.Properties of iron at high pressures and the state of the core J. Geophys. Res. 84 1979 6059-6069
38. Kresse G.Furthermüller J.Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set Phys. Rev. B54 1996 11169-11186
39. Kresse G.Joubert D.From ultra soft pseudopotentials to the projector augmented-wave method Phys. Rev. B59 1999 1758-1775
40. Kresse G.Furthmüller J.Hafner J.Ab-initio force-constant approach to phonon dispersion relations of diamond and graphite Europhys. Lett. 32 1995 729-734
41. Laio A.Bernard S.Chiarotti G.L.Scandolo S.Tosatti E.Physics of iron at Earth's core conditions Science 287 2000 1027-1030
42. Liu, L., Bassett, W.A., 1986. Elements, Oxides, Silicates: High-Pressure Phases with Implications for the Earth's Interior. OUP, New York.
43. Mao H.K.Shu J.Shen G.Hemley R.J.Li B.Sing A.K.Elasticity and rheology of iron above 220 GPa and the nature of the Earth's inner core Nature 399 1999 280
44. Mao H.K.Xu J.Struzhkin V.V.Shu J.Hemley R.J.Sturhahn W.Hu M.Y.Alp E.E.Vočadlo L.Alfè D.Price G.D.Gillan M.J.Schwoerer- Bohning M.Hausermann D.Eng P.Shen G.Giefers H.Lubbers R.Wortmann G.Phonon density of states of iron up to 153 gigapascals Science 292 2001 914-916
45. Matsui M.Anderson O.L.The case for a body-centered cubic phase for iron at inner core conditions Phys. Earth Planet. Interiors 103 1997 55-62
46. 3 perovskite Geophys. Res. Lett. 21 1994 1659-1662
47. McDonough W.F.Sun S.-S.The composition of the Earth Chem. Geol. 120 1995 223-253
48. Mukherjee S.Cohen R.E.Tight-binding based non-collinear spin model and magnetic correlations in iron J. Computer-Aided Mater. 8 2002 107-115
49. Nguyen J.H.Holmes N.C.Iron sound velocities in shock wave experiments Shock Compres. Condens. Matter CP505 1999 81-84
50. Parker S.C.Price G.D.Computer modelling of phase transitions in minerals Adv. Solid State Chem. 1 1989 295-327
51. Parrinello M.Rahman A.Crystal structure and pair potentials: A molecular dynamics study Phys. Rev. Lett. 45 1980 1196-1199
52. Poirier J.P.Light elements in the Earth's outer core: A critical review Phys. Earth Planet. Inter. 85 1994a 319-337
53. Poirier J.P.Physical-properties of the Earths core C.R. Acad. Sci. II 318 1994b 341-350
54. Pulay P.Convergence acceleration of iterative sequences. The case of SCF iteration Chem. Phys. Lett. 73 1980 393
55. Saxena S.K.Dubrovinsky L.S.Häggkvist P.X-ray evidence for the new phase of β-iron at high temperature and high pressure Geophys. Res. Lett. 23 1996 2441-2444
56. Shen, G.Y., Heinze, D.L., 1998. High Pressure melting of deep mantle and core materials. In: Hemley, R.J. (Ed.), Ultrahigh-Pressure Mineralogy. Reviews in Mineralogy, vol. 37, pp. 369-398.
57. Shen G.Y.Mao H.K.Hemley R.J.Duffy T.S.Rivers M.L.Melting and crystal structure of iron at high pressures and temperatures Geophys. Res. Lett. 25 1998 373
58. Söderlind P.Moriarty J.A.Wills J.M.First-principles theory of iron up to earth-core pressures: Structural, vibrational and elastic properties Phys. Rev. B53 1996 14063-14072
59. Steinle-Neumann G.Stixrude L.Cohen R.E.First-principles elastic constants for the hcp transition metals Fe, Co, and Re at high pressure Phys. Rev. B60 1999 791-799
60. Steinle-Neumann G.Stixrude L.Cohen R.E.Gülseren O.Elasticity of iron at the temperature of the Earth's inner core Nature 413 2001 57-60
61. Stixrude, L., Brown, J.M., 1998. The Earth's core. In: Hemley, R.J. (Ed.), Ultrahigh-Pressure Mineralogy. Reviews in Mineralogy, vol. 37, pp. 261-283.
62. Stixrude L.Cohen R.E.Constraints on the crystalline structure of the inner core-mechanical instability of bcc iron at high-pressure Geophys. Res. Lett. 22 1995 125-128
63. Stixrude L.Wasserman E.Cohen R.E.Composition and temperature of the Earth's inner core J. Geophys. Res. 102 1997 24729-24739
64. Stixrude, L., Cohen, R.E., Hemley, R.J., 1998. Theory of minerals at high pressure. In: Hemley, R.J. (Ed.), Ultrahigh-Pressure Mineralogy. Reviews in Mineralogy, vol. 37, pp. 639-671.
65. Vanderbilt D.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B41 1990 7892-7895
66. Vočadlo L.Alfè D.The ab initio melting curve of aluminum Phys. Rev. B65214105 2002 1-12
67. Vočadlo L.deWijs G.A.Kresse G.Gillan M.J.Price G.D.First principles calculations on crystalline and liquid iron at Earth's core conditions Faraday Dis. 106 1997 205-217
68. Vočadlo L.Brodholt J.Alfè D.Price G.D.Gillan M.J.The structure of iron under the conditions of the Earth's inner core Geophys. Res. Lett. 26 1999 1231-1234
69. Wang Y.Perdew J.P.Correlation hole of the spin-polarized electron-gas, with exact small-wave-vector and high-density scaling Phys. Rev. B44 1991 13298-13307
70. Wasserman E.Stixrude L.Cohen R.E.Thermal properties of iron at high pressures and temperatures Phys. Rev. B53 1996 8296-8309
71. Yoo C.S.Holmes N.C.Ross M.Webb D.J.Pike C.Shock temperatures and melting of iron at Earth core conditions Phys. Rev. Lett. 70 1993 3931-3934