First-principles prediction of the P-V-T equation of state of gold and the 660-km discontinuity in Earth's mantle

Journal of Geophysical Research: Solid Earth

Volumn 108, Issue 10, 2003, Pages

  Tsuchiya, Taku ^a  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

660 km seismic discontinuity; First principles density functional calculation; Postpinel transition; Pressure calibration standard; PVT thermal equation state

Indexed keywords

EQUATION OF STATE; EXPERIMENTAL MINERALOGY; GOLD; MANTLE DISCONTINUITY; P-T CONDITIONS; VOLUME CHANGE;

EID: 1442340198     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: None     Document Type: Article

References (35)

1. Anderson, O. L., D. G. Isaak, and S. Yamamoto, Anharmonicity and the equation of state for gold, J. Appl. Phys., 65, 1534-1543, 1989.
2. Baroni, S., P. Giannozzi, and A. Testa, Green's-function approach to linear response in solids, Phys. Rev. Lett., 58, 1861-1864, 1987.
3. Birch, F., Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K, J. Geophys. Res., 83, 1257-1269, 1978.
4. Chang, Y. A., and L. Himmel, Temperature dependence of elastic constants of Cu, Ag, and Au above room temperature, J. Appl. Phys., 37, 3567, 1966.
5. 4 to 26 GPa and 900 K. J. Geophys. Res., 97, 4489-4495, 1992.
6. 3 perovskite determined by in situ X ray observations up to 30 GPa and 2000 K. J. Geophys. Res., 101, 8257-8269, 1996.
7. Heinz, D. L., and R. Jeanloz, The equation of state of the gold calibration standard, J. Appl. Phys., 55, 885-893, 1984.
8. 12: Implications for the nature of the seismic discontinuities in the Earth's mantle. Earth Planet. Sci. Lett., 184, 567-573, 2001a.
9. 3, Geophys. Res. Lett., 28, 4351-4354, 2001b.
10. Hohenberg, P., and W. Kohn, Inhomogeneous electron gas, Phys. Rev. B, 136, 864-971, 1964.
11. Holzapfel, W. B., M. Hartwig, and W. Sievers, Equations of state for Cu, Ag, and Au for wide ranges in temperature and pressure up to 500 GPa and above, J. Phys. Chem. Ref. Data, 30, 515-529, 2001.
12. 4 determined by in situ x-ray diffraction, Science, 279, 1698-1700, 1998.
13. Jamieson, J. C., J. N. Fritz, and M. H. Manghnani, Pressure measurement at high temperature in x-ray diffraction studies: Gold as a primary standard, in High-Pressure Research in Geophysics, edited by S. Akimoto and M. H. Manghnami, pp. 27-48, Cent. for Acad. Publ., Tokyo, 1982.
14. Karki, B. B., R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, High-pressure lattice dynamics and thermoelasticity of MgO, Phys. Rev. B, 61, 8793-8800, 2000.
15. Kohn, W., and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. A, 140, 1133-1138, 1965.
16. 3 by in situ X-ray diffraction and quench experiments. Phys. Chem. Miner., 27, 523-532, 2000.
17. Lynn, J. W., H. G. Smith, and R. M. Nicklow, Lattice dynamics of gold, Phys. Rev. B, 8, 3493-3499, 1973.
18. 3-perovskites to 30 GPa, J. Geophys. Res., 96, 8069-8079, 1991.
19. Matsui, M., and N. Nishiyama. Comparison between the Au and MgO pressure calibration standards at high temperature, Geophys. Res. Lett., 29(10), 1368, doi:10.1029/2001GL014161, 2002.
20. 4 to mantle pressures and 700 K: Thermal equation of state and related thermoclastic properties, Phys. Chem. Miner., 21, 407-412, 1994.
21. Neighbours, J. R., and G. A. Alers, Elastic constants of silver and gold, Phys. Rev., 111, 707-712, 1958.
22. 3 using synchrotron radiation, Geophys. Res. Lett., 28, 835-838, 2001.
23. Pavone, P., S. Baroni, and S. de Gironcoli, α → β phase transition in tin: A theoretical study based on density-functional perturbation theory, Phys. Rev. B, 57, 10,421-10,423, 1998.
24. Savrasov, S. Y., Linear-response theory and lattice dynamics: A muffin-tin-orbital approach, Phys. Rev. B, 54, 16,470-16,486, 1996.
25. Savrasov, S. Y., and D. Y. Savrasov, Electron-phonon interactions and related physical properties of metals from linear-response theory, Phys. Rev. B, 54, 16,487-16,500, 1996.
26. Shim, S. H., T. S. Duffy, and K. Takemura, Equation of state of gold and its application to the phase boundaries near 660 km depth in Earth's mantle, Earth Planet. Sci. Lett., 203, 729-739, 2002.
27. Takemura, K., Evaluation of the hydrostaticity of a helium-pressure medium with powder x-ray diffraction techniques, J. Appl. Phys., 89, 662-668, 2001.
28. Touloukian, Y. S., R. K. Kirby, R. E. Taylor, and P. D. Desai, Thermophysical Properties of Matter, vol. 12, Thermal Expansion-Metallic Elements and Alloys. Plenum, New York. 1977.
29. Tsuchiya, T., and K. Kawamura, Systematics of elasticity: Ab initio study in B1-type alkaline Earth oxides, J. Chem. Phys., 114, 10,086-10,093, 2001.
30. Tsuchiya, T., and K. Kawamura, Ab initio study of pressure effect on elastic properties of crystalline Au, J. Chem. Phys., 116, 2121-2124, 2002a.
31. Tsuchiya, T., and K. Kawamura, First-principles electronic thermal pressure of metal Au and Pt. Phys. Rev. B, 66, 094115, 2002b.
32. Vinet, P., J. H. Rose, J. Ferrante, and J. R. Smith, Universal features of the equation of state of solids, J. Phys. Condens. Matter, 1, 1941-1963, 1989.
33. Vosko, S. H., L. Wilk, and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis, Can. J. Phys., 58, 1200- 1211, 1980.
34. Wang, Y., R. Ahuja, and B. Johansson, Melting of iron and other metals at Earth's core conditions: A simplified computational approach, Phys. Rev. B, 65, 014104, 2001.
35. Weyrich, K. H., Full-potential linear muffin-tin-orbital method, Phys. Rev. B, 37, 10,269-10,282, 1988.