Elastic properties of phase D (MgSi2O6H2) under pressure: Ab initio investigation

Physics of the Earth and Planetary Interiors

Volumn 170, Issue 3-4, 2008, Pages 215-220

  Tsuchiya, Jun ^a   Tsuchiya, Taku ^a  

^a EHIME UNIVERSITY   (Japan)

Author keywords

Elasticity; First principles calculation; High pressure; Hydrogen bond; Hydrous mineral

Indexed keywords

BINDING SITES; ELASTIC CONSTANTS; ELASTIC MODULI; ELASTICITY; HYDROGEN BONDS; MODEL STRUCTURES; NONMETALS; SILICA; SILICATE MINERALS;

AB INITIO INVESTIGATIONS; ANOMALOUS BEHAVIORS; BULK MODULUS; ELASTIC BEHAVIORS; ELASTIC HARDENINGS; ELASTIC PROPERTIES; FIRST PRINCIPLES CALCULATION; FIRST-PRINCIPLES CALCULATIONS; HIGH PRESSURE; HIGH PRESSURES; HYDROUS MINERAL; IN PHASES; SHEAR MODULUS; STRUCTURAL MODELS; UNDER PRESSURES; UNIAXIAL COMPRESSIONS;

HYDROGEN;

CHEMICAL BONDING; ELASTIC PROPERTY; ELASTICITY; HIGH PRESSURE; HYDROGEN; HYDROUS MINERAL; SYMMETRY;

EID: 54049134726     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2008.05.015     Document Type: Article

References (27)

1. Aoki K., Yamawaki H., Sakashita M., and Fujihisa H. Infrared absorption study of the H-bond symmetrization in ice to 110 GPa. Phys. Rev. B 54 (1996) 15673-15677
2. Benoit M., Marx D., and Parrinello M. Tunnelling and zero-point motion in high-pressure ice. Nature 392 (1998) 258-261
3. Benoit M., Romeo A.H., and Marx D. Reassigning hydrogen-bond centering in dense ice. Phys. Rev. Lett. 89 (2002) 145501
4. Friedrich A., Wilson D.J., Haussühl E., Winkler B., Morgenroth W., Refson K., and Milman V. High-pressure properties of diaspore, AlO(OH). Phys. Chem. Miner. 34 (2007) 145-157
5. Frost D.J., and Fei Y. Static compression of the hydrous magnesium silicate phase D to 30 GPa at room temperature. Phys. Chem. Miner. 26 (1999) 415-418
6. Goncharov A.F., Struzhkin V.V., Somayazulu M.S., Hemley R.J., and Mao H.K. Compression of ice to 210 gigapascals infrared evidence for a symmetric H-bonded phase. Science 273 (1996) 218-220
7. 2O H-bonding in density-functional theory. Phys. Rev. B 55 (1997) R10157-R10160
8. Karki B.B., Stixrude L., and Wentzcovitch R.M. High-pressure elastic properties of major materials of Earth's mantle from first principles. Rev. Geophys. 39 (2001) 507-534
9. Kudoh Y., Nagase T., Mizohata H., Ohtani E., Sasaki S., and Tanaka M. Structure and crystal chemistry of phase G, a new hydrous magnesium silicate synthesized at 22 GPa and 1050 °C. Geophys. Res. Lett. 24 (1997) 1051-1054
10. 2O on the phase behavior of the forsterite-enstatite system at high pressures and temperatures and implications for the Earth. Phys. Earth Planet. Interiors 49 (1987) 142-167
11. Liu L.-G., Okamoto K., Yang Y.-J., Chen C.-C., and Lin C.-C. Elasticity of single-crystal phase D (a dense hydrous magnesium silicate) by Brillouin spectroscopy. Solid State Commun. 132 (2004) 517-520
12. Mainprice D., Le Page Y., Rodgers J., and Jouanna P. Predicted elastic properties of the hydrous D phase at mantle pressures: Implications for the anisotropy of subducted slabs near 670 km discontinuity and in the lower mantle. Earth Planet. Sci. Lett. 259 (2007) 283-296
13. Monkhorst H.J., and Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 13 (1976) 5188-5192
14. Musgrave M.J.P. Crystal Acoustics (1970), Holden-Day, San Francisco 288 pp.
15. Nakamoto K., Margoshes M., and Rundle R.E. Stretching frequencies as a function of distances in hydrogen bonds. J. Am. Chem. Soc. 77 (1955) 6480-6486
16. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
17. Shieh S.R., Mao H.-K., Hemley R.J., and Ming L.C. Decomposition of phase D in the lower mantle and the fate of dense hydrous silicates in subducting slabs. Earth Planet. Sci. Lett. 159 (1998) 13-23
18. Suzuki A., Ohtani E., Kondo T., Kuribayashi T., Niimura N., Kurihara K., and Chatake T. Neutron diffraction study of hydrous phase G: hydrogen in the lower mantle hydrous silicate, phase G. Geophys. Res. Lett. 28 (2001) 3987-3990
19. Troullier N., and Martins J.L. Efficient pseudopotential for plane wave calculations. Phys. Rev. B 43 (1991) 1993-2006
20. Tsuchiya J., Tsuchiya T., Tsuneyuki S., and Yamanaka T. First principles calculation of a high-pressure hydrous phase, δ-AlOOH. Geophys. Res. Lett. 29 (2002) 1909
21. 3. Geophys. Res. Lett. 31 (2004) L14603
22. Tsuchiya J., Tsuchiya T., and Tsuneyuki S. First-principles study of hydrogen bond symmetrization of phase D under high pressure. Am. Miner. 90 (2005) 44-49
23. Tsuchiya J., Tsuchiya T., and Wentzcovitch R.M. Vibrational properties of δ-AlOOH under pressure. Am. Miner. 93 (2008) 477-482
24. Umemoto K., and Wentzcovitch R.M. Amophization in quenched ice VIII. Phys. Rev. B 69 (2004) 0180103
25. Umemoto K., and Wentzcovitch R.M. Theoretical study of the isostructural transformation in ice VIII. Phys. Rev. B 71 (2005) 012102
26. Wentzcovitch R.M. Invariant molecular dynamics approach to structural phase transitions. Phys. Rev. B 44 (1991) 2358-2361
27. Yang H., Prewitt C.T., and Frost D.J. Crystal structure of the dense hydrous magnesium silicate. Am. Miner. 82 (1997) 651-654