Ab initio calculations on the free energy and high P-T elasticity of face-centred-cubic iron

Earth and Planetary Science Letters

Volumn 268, Issue 3-4, 2008, Pages 444-449

  Vočadlo, Lidunka ^a   Wood, Ian G ^a   Alfè, Dario ^a,b   Price, G D ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b LONDON CENTRE FOR NANOTECHNOLOGY   (United Kingdom)

Author keywords

ab initio calculations; elasticity; free energy; inner core; iron alloys; phase of iron

Indexed keywords

AB INITIO CALCULATIONS; INNER CORE; P-WAVE ANISOTROPY;

EARTH (PLANET); ELASTICITY; FREE ENERGY; MINERALOGY; MOLECULAR DYNAMICS; SEISMOLOGY; SHEAR WAVES;

IRON ALLOYS;

ALLOY; INNER CORE; IRON; P-WAVE; PHASE TRANSITION; S-WAVE; SEISMIC ANISOTROPY; TEMPERATURE GRADIENT; WAVE VELOCITY;

EID: 41449110865     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2008.01.043     Document Type: Article

References (34)

1. Alfè D., Gillan M.J., and Price G.D. The Melting curve of Iron at Earth's core pressures from ab-initio calculations. Nature 401 (1999) 462-464
2. Alfè D., Price G.D., and Gillan M.J. Thermodynamics of hexagonal close packed iron under Earth's core conditions. Phys. Rev. B 64 045123 (2001) 1-16
3. Badro J., et al. Effect of light elements on the sound velocities in solid iron: implications for the composition of Earth's core. Earth Planet. Sci. Lett. 254 (2007) 233
4. Beghein C., and Trampert J. Robust normal mode constraints on inner-core anisotropy from model space search. Science 299 (2003) 552-555
5. Birch F. Density and composition of the mantle and core. J. Geophys. Res. 69 (1964) 4377-4388
6. Blöchl P.E. Projector augmented-wave method. Phys. Rev. B 50 (1994) 17953-17979
7. Côté AS. 2007 Pers. Comm.
8. Côté A.S., Vočadlo L., and Brodholt J. Light 372 elements in the core: effects of impurities on the phase diagram of iron. Geophys. Res. Lett. 35 (2008) LXXXXX 10.1029/2007GL032788
9. Côté, A.S., Vočadlo, L., Brodholt, J., in press. The effect of silicon impurities on the phase diagram of iron and possible implications for the Earth's core structure. J. Chem. Phys.
10. Creager K.C. Anisotropy of the inner core from differential travel times of the phases PKP and PKIKP. Nature 356 (1992) 309-314
11. Dziewonski A.M., and Anderson D.L. Preliminary reference Earth model. Phys. Earth Planet. Int. 25 (1981) 297-356
12. Faul U.H., and Jackson I. The seismological signature of temperature and grain size variations in the upper mantle. Earth Planet. Sci. Lett. 234 (2005) 119-134
13. Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys. Rev. 136 (1964) B864-B871
14. Huang E., Bassett W.A., and Weathers M.S. Phase relationships in Fe-Ni alloys at high pressures and temperatures. J. Geophys. Res. 93 (1988) 7741
15. Huang E., Bassett W.A., and Weathers M.S. Phase diagram and elastic properties of Fe 30% Ni alloy by synchrotron radiation. J. Geophys. Res. 97 (1992) 4497
16. Hashin Z., and Shtrikman S. A variational approach to the theory of the elastic behaviour of multiphase materials. J. Mech. Phys. Solids 11 (1963) 127
17. Kresse G., and Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1996) 11169-11186
18. Lin J.F., Heinz D.L., Campbell A.J., Devine J.M., and Shen G.Y. Iron-silicon alloy in the Earth's core?. Science 295 (2002) 313-315
19. Lin J.F., Heinz D.L., Campbell A.J., Devine J.M., Mao W.L., and Shen G.Y. Iron-nickel alloy in the Earth's core. Geophys. Res. Lett. 29 (2002) 1471 (art. no.)
20. Mainprice D. A Fortran program to calculate seismic anisotropy from the lattice preferred orientation of minerals. Computers and Gesosciences 16 (1990) 385. http://www.gm.univ-montp2.fr/mainprice//CareWare_Unicef_Programs/ (ftp://www.gm.univ-montp2.fr/mainprice//CareWare_Unicef_Programs/)
21. Mao W., Campbell A.J., Heinz D.L., and Shen G. Phase relations of Fe-Ni alloys at high pressure and temperature. Earth Planet. Sci. Lett. 155 (2006) 146-151
22. Nguyen J.H., and Holmes N.C. Melting of iron at the physical conditions of the Earth's core. Nature 427 (2004) 339-342
23. Nye J.F. Physical Properties of Crystals (1985), Oxford University Press
24. 3 perovskite at pressures and temperatures of the Earth's mantle. Nature 411 (2001) 934-937
25. Ouzounis A., and Creager K.C. Isotropy overlying anisotropy at the top of the inner core. Geophys. Res. Lett. 28 (2001) 4331
26. Song X. Anisotropy of the Earth's inner core. Rev. Geophys. 35 (1997) 297-313
27. Tromp J. Support for anisotropy of the Earth's inner core from free oscillations. Nature 366 (1993) 678-681
28. Vočadlo L. Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: evidence for a partially molten inner core. Earth Planet. Sci. Lett. 254 (2007) 227
29. Vočadlo L., and Alfe D. Ab initio melting curve of the fcc phase of aluminium. Phys. Rev. B 65 214105 (2002) 1-12
30. Vočadlo L., Brodholt J.P., Alfe D., Gillan M.J., and Price G.D. Ab initio free energy calculations on the polymorphs of iron at core conditions. Phys. Earth Planet. Int. 117 (2000) 123-137
31. Vočadlo L., Alfe D., Gillan M.J., Wood I.G., Brodholt J.P., and Price G.D. Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core. Nature 424 (2003) 536-539
32. Vočadlo L., Alfe D., Gillan M.J., and Price G.D. The properties of iron under core conditions from first principles calculations. Phys. Earth Planet. Int. 140 (2003) 101-125
33. Wang Y., and Perdew J. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys. Rev. B 44 (1991) 13298-13307
34. Watanabe M., and Reinhardt W.P. Direct dynamical calculation of entropy and free energy by adiabatic switching. Phys. Rev. Lett. 65 (1990) 3301-3304