Effect of cation ordering and pressure on spinel elasticity by ab initio simulation

American Mineralogist

Volumn 92, Issue 1, 2007, Pages 174-178

  Li, Li ^a,b   Carrez, Philippe ^b   Weidner, Donald ^a,b  

^a STONY BROOK UNIVERSITY   (United States)

^b UNIV LILLE   (France)

Author keywords

Cation disorder; Elastic anisotropy; First principle model; Spinel

Indexed keywords

ALUMINUM COMPOUNDS; ELASTICITY; MAGNESIUM COMPOUNDS; POSITIVE IONS; SEISMOLOGY; SHEAR STRAIN; SILICATES; SODIUM ALUMINATE;

AB INITIO SIMULATIONS; CATION DISORDER; COMPUTATIONAL STUDIES; ELASTIC ANISOTROPY; FIRST PRINCIPLE MODELING; SEISMIC OBSERVATION; SPINEL; STRUCTURAL PARAMETER;

ELASTIC MODULI;

ANISOTROPY; BULK MODULUS; CATION; ELASTICITY; EXPERIMENTAL MINERALOGY; HIGH PRESSURE; RINGWOODITE; SHEAR MODULUS; SILICATE MINERAL; SPINEL; THEORETICAL STUDY;

EID: 33846441288     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2007.2210     Document Type: Article

References (33)

1. 4 spinel. American Mineralogist, 87, 838-844.
2. 4 spinel up to 1273 K by Brillouin spectroscopy. Physics and Chemistry of Minerals, 19(8), 511-519.
3. 4 Ringwoodite: insights from numerical modeling. European Journal of Mineralogy, 18, 149-160.
4. Chang, Z.P. and Barsch, G.R. (1973) Pressure Dependence of Single-Crystal Elastic Constants and Anharmonic Properties of Spinel. Journal of Geophysical Research, 78(14), 2418-2433.
5. 4 spinel observed by rectangular parallelepiped ultrasonic resonance and Raman measurements. Pure and Applied Geophysics, 141(2-4), 415-444.
6. Da Silva, C., Stixrude, L., and Wentzcovitch, R.M. (1997) Elastic constants and anisotropy of forsterite at high pressure. Geophysical Research Letters, 24(15), 1963-1966.
7. 4 under high pressure. Physical Review B, 66, 224114-224122.
8. 4: An ab-initio molecular dynamics study. American Mineralogist, 82, 913-922.
9. Hazen, R.M. and Yang, H. (1999) Effects of cation substitution and order-disorder on P-V-T equations of state of cubic spinels. American Mineralogist, 84, 1956-1960.
10. Hazen, R.M., Downs, R.T., Finger, L.W., and Ko, J. (1993) Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si disorder. American Mineralogist, 78, 1320-1323.
11. Karato, S. (1998) Seismic anisotropy in the deep mantle, boundary layers and the geometry of mantle convection. Pure and Applied Geophysics, 151, 565-587.
12. 3 perovskite at lower mantle pressures. American Mineralogist, 82(5-6), 635-638.
13. 4 spinel at high pressure. Geophyscial Research Letters, 24(22), 2841-2844.
14. Kiefer, B., Stixrude, L., and Wentzovitch, R. (1999) Normal and inverse ringwoodite at high pressures. American Mineralogist, 84, 288-293.
15. Kresse, G. and Furthmüller, J. (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 54, 11169-11186.
16. Kresse, G. and Hafner, J. (1993) Ab initio molecular dynamics for liquid metals. Physical Review B, 54, 558-561.
17. Kresse, G. and Hafner, J. (1994) Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. Journal of Physics: Condensed Matter, 6, 8245-8257.
18. 4 spinel to 65 GPa. Physical Review B, 56, 1-4.
19. 4 (Spinel) at high-pressure conditions (0.0001-30 GPa); a synchrotron X-ray powder diffraction study. American Mineralogist, 88, 93-98.
20. Lewis, M.F. (1966) Elastic constants of magnesium aluminate spinel. Journal of the Acoustical Society of America, 40, 728-729.
21. Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin-zone integration. Physical Review B, 13, 5188.
22. O'Connell, R.J. and Graham, E.K. (1971) Equation of state of stoichiometric spinel to 10 kbar and 800 K. Transactions of the American Geological Union, 52, 359.
23. O'Neill, H.St.C. and Navrotsky, A. (1983) Simple spinels: crystallographic parameters, cation radii, lattice energies and cation distribution. American Mineralogist, 68, 181-194.
24. 4 synthetic spinel. American Mineralogist, 84, 905-912.
25. Perdew, J.P. and Zunger, A. (1981) Self-interaction correction to density-functional approximations for many-electron systems. Physical Review B, 23, 5048-5079.
26. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C. (1993) Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B, 48, 4978.
27. 4 spinel up to 1600 °C from in situ neutron diffraction. American Mineralogist, 84, 299-310.
28. 4 spinel. Journal of Physics: Condensed Matter, 15, 7103-7115.
29. 4. American Mineralogist, 85, 304-311.
30. Warren, M.C., Dove, M.T., and Redfern, S.A.T. (2000) Ab initio simulations of cation ordering in oxides: application to spinel. Journal of Physics: Condensed Matter, 12, L43-L48.
31. 4. Journal of Geophysical Research, 89(B9), 7852-7860.
32. 3 perovskite and geophysical implications. Earth and Planetary Science Letters, 164, 371-378.
33. 4. Journal of Physics of the Earth, 38(1), 944.