Ab initio study of the phase separation of argon in molten iron at high pressures

Geophysical Research Letters

Volumn 33, Issue 6, 2006, Pages

  Ostanin, S ^a   Alfe D ^a   Dobson, D ^a   Voadlo L ^a   Brodholt, J P ^a   Price, G D ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; BINARY MIXTURES; CALCULATIONS; COMPUTER SIMULATION; HIGH PRESSURE EFFECTS; HIGH TEMPERATURE EFFECTS; IRON; LIQUID METALS; MOLECULAR DYNAMICS; SOLUBILITY;

FIRST-PRINCIPLES MOLECULAR DYNAMICS SIMULATION; LOW PRESSURE IMMISCIBILITY; MOLTEN IRON;

PHASE SEPARATION;

ARGON; HIGH PRESSURE; HIGH TEMPERATURE; IMMISCIBILITY; IRON; MELTING; MIXING; SEPARATION; SOLUBILITY;

EID: 33646454625     PISSN: 00948276     EISSN: None     Source Type: Journal    
DOI: 10.1029/2005GL024276     Document Type: Article

References (19)

1. Alfè, D., M. J. Gillan, and G. D. Price (1999a), The melting curve of iron at the pressures of the Earth's core from ab initio calculations, Nature, 401, 462-464.
2. Alfè, D., G. D. Price, and M. J. Gillan (1999b), Oxygen in the Earth's core: A first-principles study, Phys. Earth Planet. Inter., 110, 191-210.
3. Alfè, D., M. J. Gillan, and G. D. Price (2002), Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core, J. Chem. Phys., 116, 7127-7136.
4. Anderson, M. S., and C. A. Swenson (1975), Experimental equations of state for the rare gas solids, J. Phys. Chem. Solids, 36, 145-162.
5. Boehler, R. (1993), Temperature in the Earth's core from the melting point measurements of iron at high static pressures, Nature, 363, 534-536.
6. Boehler, R. (2000), High-pressure experiments and the phase diagram of lower mantle and core materials, Rev. Geophys., 38, 221-245.
7. Boehler, R., M. Ross, P. Söderlind, and D. B. Boercker (2001), High-pressuremelting curves of argon, krypton, and xenon: Deviation from corresponding states theory, Phys. Rev. Lett., 86, 5731-5734.
8. Brown, J. M., and R. G. McQueen (1986), Phase transitions, Grüneisen parameter and elasticity for shocked iron between 77 GPa and 400 GPa, J. Geophys. Res., 91, 7485-7494.
9. Errandonea, D., B. Schwager, R. Ditz, C. Gessmann, R. Boehler, and M. Ross (2001), Systematics of transition-metal melting, Phys. Rev. B, 63, 132104, doi:10.1103/PhysRevB.63.132104.
10. Jephcoat, A. P., and S. P. Besedin (1996), Temperature measurement and melting determination in the laser-heated diamond-anvil cell, Philos. Trans. R. Soc. London, Ser. A, 354, 1333-1360.
11. Kresse, G., and J. Furthmüller (1998), Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, 54, 11,169-11,186.
12. Ma, Y. Z., M. Somayazulu, G. Y. Shen, H. K. Mao, J. F. Shu, and R. J. Hemley (2004), In situ X-ray diffraction studies of iron to Earth-core conditions, Phys. Earth Planet. Inter., 143-144, 455-467.
13. Nguyen, J. H., and N. C. Holmes (2004), Melting of iron at the physical conditions of the Earth's core, Nature, 427, 339-342.
14. Ross, M., H. K. Mao, P. M. Bell, and J. A. Xu (1986), The equation of state of dense argon - A comparison of shock and static studies, J. Chem. Phys., 85, 1028-1033.
15. Saxena, S. K., G. Shen, and P. Lazor (1994), Temperatures in Earth's core based on melting and phase-transformation experiments on iron, Science, 264, 405-407.
16. Shen, G., H. K. Mao, R. J. Hemley, T. S. Duffy, and M. L. Rivers (1998), Melting and crystal structure of iron at high pressures and temperatures, Geophys. Res. Lett., 25, 373-376.
17. Vanderbilt, D. (1990), Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B, 41, 7892-7895.
18. Vočadlo, L., D. Alfè, M. J. Gillan, and G. D. Price (2000), First principles calculations on the diffusivity and viscosity of liquid Fe-S at experimentally accessible conditions, Phys. Earth Planet. Inter., 120, 145-152.
19. Yoo, C. S., J. Akella, A. J. Campbell, H. K. Mao, and R. J. Hemley (1997), Detecting phases of iron, Science, 275, 94-96.