First principles study of thermodynamics and phase transition in low-pressure (P21/c) and high-pressure (C2/c) clinoenstatite MgSiO3

Journal of Geophysical Research: Solid Earth

Volumn 115, Issue 2, 2010, Pages

  Yu, Yonggang G ^a,b   Wentzcovitch, Renata M ^a   Angel, Ross J ^b  

^a University of Minnesota   (United States)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENSTATITE; EQUATION OF STATE; EXPERIMENTAL MINERALOGY; HIGH PRESSURE; INOSILICATE; LOW PRESSURE; PHASE TRANSITION; PYROXENE; THERMODYNAMICS; VIBRATION;

EID: 76849088956     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2009JB006329     Document Type: Article

References (54)

1. 12 at high pressures and temperatures, Phys. Earth Planet. Inter., 15, 90-106, doi:10.1016/0031-9201 (77) 90013-9.
2. Angel, R. J., and D. A. Hugh-Jones (1994), Equations of state and thermodynamic properties of enstatite pyroxenes, J. Geophys. Res., 99, 19, 777-19, 783, doi:10.1029/94JB01750.
3. Angel, R. J., A. Chopelas, and N. L. Ross (1992), Stability of high-density clinoenstatite at upper-mantle pressures, Nature, 358, 322-324, doi:10.1038/358322a0.
4. Baroni, S., S. de Gironcoli, A. D. Corso, and P. Giannozzi (2001), Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys., 73, 515-562, doi:10.1103/RevModPhys.73.515.
5. Bozhilov, K. N., H. W. Green II, and L. Dobrzhinetskaya (1999), Clinoenstatite in Alpe Arami peridotite: Additional evidence of very high pressure, Science, 284, 128-132, doi:10.1126/science.284.5411.128.
6. Capillas, C., E. Kroumova, M. I. Aroyo, J. M. Perez-Mato, H. T. Stokes, and D. M. Hatch (2003), SYMMODES: A software package for grouptheoretical analysis of structural phase transitions, J. Appl. Cryst., 36 (3), 953-954, doi:10.1107/S0021889803003212.
7. Carrier, P., R. Wentzcovitch, and J. Tsuchiya (2007), First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation, Phys. Rev. B, 76 (6), 064116, doi:10.1103/PhysRevB.76. 064116.
8. Ceperley, D. M., and B. J. Alder (1980), Ground state of the electron gas by a stochastic method, Phys. Rev. Lett., 45, 566-569, doi:10.1103/PhysRevLett.45.566.
9. 3 system from high-pressure spectroscopic data, Am. Mineral., 84, 233-244.
10. 2 laser heated diamond anvil cell: Perovskite and clinopyroxene, in High Pressure Research: Application to Earth and Planetary Sciences, edited by Y. Syono and M. Manghnani, pp. 101-108, Terra Sci., Tokyo.
11. 6, Phys. Rev. B, 58 (2), 756-765, doi:10.1103/PhysRevB.58.756.
12. Dal Corso, A., S. Baroni, R. Resta, and S. de Gironcoli (1993), Ab initio calculation of phonon dispersions in II-VI semiconductors, Phys. Rev. B, 47, 3588-3592, doi:10.1103/PhysRevB.49.5323.
13. Downs, R. T. (2003), Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density, Am. Mineral., 88 (4), 556-566.
14. 3 low-clinoenstatite at high pressure, Am. Mineral., 86, 762-766.
15. Giannozzi, P., et al. (2009), QUANTUMESPRESSO: A Modular and opensource software project for quantum simulations of materials, J. Phys. Condens. Matter, 21, 5502, doi:10.1088/0953-8984/21/39/395502.
16. Hugh-Jones, D. A., A. B. Woodland, and R. J. Angel (1994), The structure of high-pressure C2/c ferrosilite and crystal chemistry of high-pressure C2/c pyroxenes, Am. Mineral., 79, 1032-1041.
17. 3 orthoenstatite studied by atomistic computer simulation, Am. Mineral., 93 (4), 528-532, doi:10.2138/am.2008.2710.
18. Jahn, S., and R. Martoňák (2008), Plastic deformation of orthoenstatite and the ortho-to high-pressure clinoenstatite transition: A metadynamics simulation study, Phys. Chem. Miner., 35, 17-23, doi:10.1007/s00269-007-0194-2.
19. Kanzaki, M. (1991), Ortho/clinoenstatite transition, Phys. Chem. Miner., 17, 726-730, doi:10.1007/BF00202244.
20. Karki, B. B., R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni (2000), High-pressure lattice dynamics and thermoelasticity of MgO, Phys. Rev. B, 61, 8793-8800, doi:10.1103/PhysRevB.61.8793.
21. Kokalj, A. (2003), Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, Comput. Mater. Sci., 28 (2), 155-168, doi:10.1016/S0927-0256 (03) 00104-6.
22. Krupka, K. M., B. S. Hemingway, R. A. Robie, and D. M. Kerrick (1985), High-temperature heat capacities and derived thermodynamic properties of anthophyllite, diopside, enstatite, dolomite, bronzite, talc, tremolite, and wollastonite, Am. Mineral., 70, 261-271.
23. 3 at high pressure, Phys. Earth Planet. Inter., 147, 27-44, doi:10.1016/j.pepi.2004.05.008.
24. Li, L., R. M. Wentzcovitch, D. J. Weidner, and C. R. S. Da Silva (2007), Vibrational and thermodynamic properties of forsterite at mantle conditions, J. Geophys. Res., 112, B05206, doi:10.1029/2006JB004546.
25. 3) at room temperature: Clinoenstatite and orthoenstatite, J. Phys. Chem. Solids, 65, 913-921, doi:10.1016/j.jpcs.2003.09.028.
26. Lundqvist, S., and N. M. March (Eds.) (1983), Theory of the Inhomogeneous Electron Gas, Plenum Press, New York.
27. 2 from classical and ab initio metadynamics, Nature, 5, 623-626, doi:10.1038/nmat1696.
28. 3 Polymorphs, Phys. Chem. Miner., 18, 365-372, doi:10.1007/BF00199417.
29. Mendelssohn, M. J., and G. D. Price (1997), Computer modelling of a pressure induced phase change in clinoenstatite pyroxenes, Phys. Chem. Miner., 25, 55-62, doi:10.1007/s002690050086.
30. Monkhorst, H. J., and J. D. Pack (1976), Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188-5192, doi:10.1103/PhysRevB.13.5188.
31. Ohashi, Y. (1984), Polysynthetically-twinned structures of enstatite and wollastonite, Phys. Chem. Miner., 10, 217-229, doi:10.1007/BF00309314.
32. Pacalo, R. E. G., and T. Gasparik (1990), Reversals of the orthoenstatiteclinoenstatite transition at high pressures and high temperatures, J. Geophys. Res., 95, 15, 853-15, 858, doi:10.1029/JB095iB10p15853.
33. Parrinello, M., and A. Rahman (1980), Crystal structure and pair potentials: A molecular-dynamics study, Phys. Rev. Lett., 45, 1196-1199, doi:10.1103/PhysRevLett.45.1196.
34. Perdew, J., and A. Zunger (1981), Self-interaction correction to densityfunctional approximations for many-electron systems, Phys. Rev. B, 23 (10), 5048-5079, doi:10.1103/PhysRevB.23.5048.
35. Perdew, J. P., K. Burke, and M. Ernzerhof (1996), Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865-3868, doi:10.1103/PhysRevLett.77.3865.
36. Revenaugh, J., and T. H. Jordan (1991), Mantle layering from ScS reverberations. 2. The transition zone, J. Geophys. Res., 96 (B12), 19, 763-19, 780, doi:10.1029/91JB01486.
37. Ringwood, A. E. (1967), The pyroxene-garnet transformation in the Earth's mantle, Earth Planet. Sci. Lett., 2, 255-263, doi:10.1016/0012-821X (67) 90138-0.
38. Ringwood, A. E. (1975), Composition and Petrology of the Earth's Mantle, Chap. 14-3, McGraw-Hill, New York.
39. 3 clinopyroxene, Eur. J. Mineral., 11, 585-589.
40. Shimobayashi, N., A. Miyake, M. Kitamura, and E. Miura (2001), Molecular dynamics simulations of the phase transition between low-temperature and high-temperature clinoenstatites, Phys. Chem. Miner., 28 (9), 591-599, doi:10.1007/s002690100192.
41. Shinmei, T., N. Tomioka, K. Fujino, K. Kuroda, and T. Irifune (1999), In situ X-ray diffraction study of enstatite up to 12 GPa and 1473 K and equations of state, Am. Mineral., 84 (10), 1588-1594.
42. Troullier, N., and J. L. Martins (1991), Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B, 43, 1993-2006, doi:10.1103/PhysRevB.43.1993.
43. Tsuchiya, T., J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch (2004), Phase transition in MgSiO3 perovskite in the Earth's lower mantle, Earth Planet. Sci. Lett., 224, 241-248, doi:10.1016/j.epsl.2004.05.017.
44. 3 orthoenstatiteclinoenstatite transitions at high pressures and temperatures determined by Raman-spectroscopy on quenched samples, Am. Mineral., 86 (10), 1267-1274.
45. Wentzcovitch, R. M. (1991), Invariant molecular-dynamics approach to structural phase transitions, Phys. Rev. B, 44, 2358-2361, doi:10.1103/PhysRevB.44.2358.
46. Wentzcovitch, R. M., D. A. Hugh-Jones, R. J. Angel, and G. D. Price (1995), Ab-initio study of MgSiO3 C2/c enstatite, Phys. Chem. Miner., 22, 453-460, doi:10.1007/BF00200323.
47. 3-Perovskite: Insights on the nature of the Earth's lower mantle, Phys. Rev. Lett., 92 (1), 018501, doi:10.1103/PhysRevLett.92.018501.
48. Woodland, A. B. (1998), The orthorhombic to high-P monoclinic phase transition in Mg-Fe pyroxenes: Can it produce a seismic discontinuity?, Geophys. Res. Lett., 25 (8), 1241-1244, doi:10.1029/98GL00857.
49. 3 and implications for the mineralogy of the Earth's upper mantle, Eur. J. Mineral., 9 (2), 245-254.
50. Wu, Z., and R. M. Wentzcovitch (2007), Vibrational and thermodynamic properties of wadsleyite: A density functional study, J. Geophys. Res., 112, B12202, doi:10.1029/2007JB005036.
51. Yu, Y. G., and R. M. Wentzcovitch (2006), Density functional study of vibrational and thermodynamic properties of ringwoodite, J. Geophys. Res., 111, B12202, doi:10.1029/2006JB004282.
52. Yu, Y. G., and R. M. Wentzcovitch (2009), Low-pressure clino-to highpressure clino-enstatite phase transition: A phonon related mechanism, Am. Mineral., 94 (4), 461-466, doi:10.2138/am.2009.3071.
53. 4, Geophys. Res. Lett., 34, L10306, doi:10.1029/2007GL029462.
54. 4 in Earth's transition zone, Earth Planet. Sci. Lett., 273, 115-122, doi:10.1016/j.epsl.2008.06.023.