The perovskite to post-perovskite transition in CaIrO3: Clapeyron slope and changes in bulk and shear moduli by density functional theory

Physics of the Earth and Planetary Interiors

Volumn 164, Issue 1-2, 2007, Pages 50-62

  Stølen, Svein ^a   Trønnes, Reidar G ^a  

^a UNIVERSITY OF OSLO   (Norway)

Author keywords

Calcium iridium(IV) oxide; Density functional theory; Elastic properties; Perovskite; Post perovskite; Thermodynamics

Indexed keywords

CALCIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELASTICITY; ENTHALPY; EQUATIONS OF STATE; PHASE TRANSITIONS; THERMODYNAMICS;

CALCIUM IRIDIUM(IV) OXIDE; POST-PEROVSKITE (PPV);

PEROVSKITE;

BULK MODULUS; CALCIUM; ENTHALPY; EQUATION OF STATE; HIGH PRESSURE; IRIDIUM; LOW TEMPERATURE; PEROVSKITE; SHEAR MODULUS; THERMODYNAMIC PROPERTY;

EID: 34548317420     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2007.05.009     Document Type: Article

References (41)

1. Andreson O.L. Equation of State for Solids for Geophysics and Ceramic Science (1995), Oxford University Press
2. 3 perovskite at lower mantle pressure and temperature conditions. Geophys. Res. Lett. 27 (2000) 21-24
3. Green D.J. An Introduction to the Mechanical Properties of Ceramics (1998), Cambridge University Press
4. Hernlund J.W., Thomas C., and Tackley P.J. A doubling of the post-perovskite phase boundary and structure of the Earth's lowermost mantle. Nature 434 (2004) 882-886
5. 3. Geophys. Res. Lett. 32 (2005) L13313 10.1029/2005GL023219
6. Hirose K., Takafuji N., Sata N., and Ohishi Y. Phase transition and density of subducted MORB crust in the lower mantle. Earth Planet. Sci. Lett. 237 (2005) 239-251
7. 3 post-perovskite phase in the Earth's lowermost mantle. Nature 430 (2004) 442-445
8. Kennett B.L.N., Engdahl E.R., and Buland R. Constraints on the velocity structure of the Earth from travel times. Geophys. J. Int. 122 (1995) 108-124
9. 4. J. Phys.: Condens. Matter 18 (2006) 8205-8216
10. 3. Am. Mineral. 92 (2007) 229-232
11. Kresse G., and Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1999) 11169-11186
12. Kresse G., and Hafner J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47 (1993) 558-561
13. Lay T., Hernlund J., Garnero E., and Thorne M.S. A post-perovskite lens and D″ heath flux beneath the central Pacific. Science 314 (2006) 1272-1276
14. Lindsay-Scott A., Wood I.G., and Dobson D.P. Thermal expansion of CaIrO3 determined by X-ray powder diffraction. Phys. Earth Planet. Int. 162 (2007) 140-148
15. Mao W.L., Shen G., Prakapenka V.B., Meng Y., Cambell A.J., Heinz D., Shu J., Hemley R.J., and Mao H.K. Ferromagnesian postperovskite silicates in the D″ layer of the earth. Proc. Natl. Acad. Sci. USA 101 (2004) 15,867-15,869
16. 2-Ir system in air. J. Solid State Chem. 4 (1972) 275-280
17. 3. Science 304 (2004) 855-858
18. Murakami M., Hirose K., Sata N., and Ohishi Y. Post-perovskite phase transition and mineral chemistry in the pyrolitic lower mantle. Geophys. Res. Lett. 32 (2005) L03304 10.1029/2004GL021956
19. Nakagawa T., and Tackley P.J. Effects of a perovskite-post perovskite phase change near core-mantle boundary in compressible mantle convection. Geophys. Res. Lett. 31 (2004) L16611 10.1029/2004GL020648
20. Nye J.F. Physical Properties of Crystals (1957), Clarendon Press, Oxford
21. 3 in Earth's D″ layer. Nature 430 (2004) 445-448
22. Oganov A.R., and Ono S. The high-pressure phase of alumina and implications for the Earth's D″ layer. Proc. Nat. Acad. Sci. 102 (2005) 10828-10831
23. 3 up to 144 GPa. Am. Mineral. 91 (2006) 475-478
24. Parlinski, K., 1999. Calculation of phonon dispersion curves by the direct method, Amer. Inst. Phys., Conference Proceedings 476 "Neutrons and Numerical Methods N_2M", ed. M.R. Johnson, G.G. Kearley, H.G Buttner, p. 121.
25. 2. Phys. Rev. Lett. 78 (1997) 4063-4066
26. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
27. 2. J. Appl. Phys. 84 (1998) 4891-4904
28. 3. Z. Anorg. Allg. Chem. 336 (1965) 17-23
29. Shearer, P.M., 2000. Upper mantle seismic discontinuities, in: S.-i. Karato et al. (eds.) Earth's Deep Interior, Mineral Physics and Tomography From the Atomic to the Global Scale. Am. Geophys. Union. Monograph 117, 115-131.
30. 3 orthopyroxene. Proc. Natl. Acad. Sci. 103 (2006) 3039-3043
31. Sidorin I., Gurnis M., and Helmberger D.V. Evidence for a ubiquitous seismic discontinuity at the base of the mantle. Science 286 (1999) 1326-1329
32. Søndenå, R., Stølen, S., Ravindran, P., Grande, T., 2007. Heat capacity and lattice dynamics of cubic and hexagonal SrMnO3: calorimetry and DFT simulations. Phys. Rev. B., in press.
33. 3. Geophys. Res. Lett. 32 (2005) L13305
34. 3. Earth. Planet. Sci. Lett. 230 (2005) 1-10
35. Torsvik T.H., Smethhurst M.A., Burke K., and Steinberger B. Large igneous provinces generated from the margins of the large low-velocity provinces in the deep mantle. Geophys. J. Int. (2006) 1-14 10.1111/j. 1365-246X
36. 3. American Geophysical Union Fall Meeting, MR11A97.
37. 3 perovskite in the earth's lower mantle. Earth. Planet. Sci. Lett. 224 (2004) 241-248
38. 3 postperovskite. J. Geophys. Res. 110 (2005) B02204
39. Wallace D.C. Thermodynamics of Crystals (1972), Wiley, New York
40. Weidner, D.J., Wang, Y., 2000. Phase transitions: implications for mantle structure, in: S.- i. Karato et al. (eds.) Earth's Deep Interior, Mineral Physics and Tomography From the Atomic to the Global Scale. Am. Geohys. Union, Monogr. 117, 215-235.
41. Wookey J., Stackhouse S., Kendall J.M., Brodholt J., and Price D. Efficacy of the post-perovskite phase as an explanation for the lowermost-mantle seismic properties. Nature 438 (2005) 1004-1007