The melting curve of iron at the pressures of the Earth's core from ab initio calculations (original) (raw)
References
Poirier,J. P. Introduction to the Physics of the Earth's Interior (Cambridge Univ. Press, 1991). Google Scholar
Anderson,O. L. & Duba,A. Experimental melting curve of iron revisited. J. Geophys. Res.102, 22659– 22669 (1997). ArticleADS Google Scholar
Shen,G., Mao,H., Hemley,R. J., Duffy,T. S. & Rivers, M. L. Melting and crystal structure of iron at high pressures and temperatures. Geophys. Res. Lett.25, 373–376 (1998). ArticleADSCAS Google Scholar
Belonoshko,A. B. & Ahuja,R. Embedded-atom molecular dynamics study of iron melting. Phys. Earth Planet. Inter.102, 171–184 (1997). ArticleADSCAS Google Scholar
Car,R. & Parrinello,M. Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett.55, 2471–2474 (1985). ArticleADSCAS Google Scholar
Perdew,J. P., Chevary,J. A., Vosko,S. H., Jackson,K. A., Pederson,M. R., Singh,D. J. & Fiolhais,C. Atoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B46, 6671–6687 (1992). ArticleADSCAS Google Scholar
Stixrude,L., Cohen,R. E. & Singh,D. J. Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation. Phys. Rev. B50, 6442–6445 ( 1994). ArticleADSCAS Google Scholar
Vočadlo,L., Brodholt,J., Alf,D., Gillan,M. J. & Price,G. D. Ab initio free energy calculations on the polymorphs of iron at core conditions. Phys. Earth Planet. Inter. (in the press).
Sšderlind,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, 14063–14072 ( 1996). ArticleADS Google Scholar
Vočadlo,L., de Wijs,G. A., Kresse,G., Gillan,M. & Price,G. D. First-principles calculations on crystalline and liquid iron at Earth's core conditions. Faraday Discuss.106 , 205–217 (1997). ArticleADS Google Scholar
Wasserman,E., Stixrude,L. & Cohen,R. E. Thermal properties of iron at high pressures and temperatures. Phys. Rev. B53, 8296– 8309 (1996). ArticleADSCAS Google Scholar
Stixrude,L., Wasserman,E. & Cohen, R. E. Composition and temperature of the Earth's inner core. J. Geophys. Res.102, 24729– 24739 (1997). ArticleADSCAS Google Scholar
de Wijs,G. A. et al. The viscosity of liquid iron at the physical conditions of the Earth's core. Nature392, 805– 807 (1998). ArticleADSCAS Google Scholar
Alf,D. & Gillan,M. J. First-principles simulations of liquid Fe–S under Earth's core conditions. Phys. Rev. B58, 8248–8256 (1998). ArticleADS Google Scholar
Alf,D., Price,G. D. & Gillan, M. J. Oxygen in the Earth's core: A first-principles study. Phys. Earth Planet. Inter.110, 191– 210 (1999). ArticleADS Google Scholar
Blšchl,P. E. The projector augmented wave method. Phys. Rev. B50 , 17953–17979 (1994). ArticleADS Google Scholar
Kresse,G. & Joubert,D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B59 , 1758–1775 (1999). ArticleADSCAS Google Scholar
Kresse,G. & FurthmŸller,J. Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set. Phys. Rev. B54, 11169– 11186 (1996). ArticleADSCAS Google Scholar
Sugino,O. & Car,R. Ab-initio molecular-dynamics study of first-order phase transitions—melting of silicon. Phys. Rev. Lett.74, 1823–1826 (1995). ArticleADSCAS Google Scholar
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, 8223–8334 (1998). ArticleADSCAS Google Scholar
Kresse,G., FurthmŸller,J. & Hafner, J. Ab-initio force-constant approach to phonon dispersion relations of diamond and graphite. Europhys. Lett.32, 729–734 (1995). ArticleADSCAS Google Scholar
Frenkel,D. & Smit,B. Understanding Molecular Simulation Ch. 4 (Academic, New York, 1996). MATH Google Scholar
Boehler,R. Temperature in the Earth's core from melting-point measurements of iron at high static pressures. Nature363, 534– 536 (1993). ArticleADSCAS Google Scholar
Williams,Q., Jeanloz,R., Bass,J. D., Svendesen,B. & Ahrens, T. J. The melting curve of iron to 250 gigapascals: A constraint on the temperature at Earth's center. Science286, 181–182 (1987). ArticleADS Google Scholar
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, 3931–3934 (1993). ArticleADSCAS Google Scholar
Brown,J. M. & McQueen,R. G. Phase transitions, GrŸneisen parameter, and elasticity for shocked iron between 77 and 400 GPa. J. Geophys. Res.91, 7485– 7494 (1986). ArticleADS Google Scholar
Poirier, J.-P. & Shankland,T. J. Dislocation melting of iron and the temperature of the inner core boundary, revisited. Geophys. J. Int.115, 147–151 ( 1993). ArticleADS Google Scholar
Andrault,D., Fiquet,G., Kunz, M., Visocekas, F. & HŠusermann, D. The orthorhombic structure of iron: An in situ study at high-temperature and high-pressure. Science278, 831–834 (1997). ArticleADSCAS Google Scholar