메뉴 건너뛰기




Volumn 115, Issue 3, 2010, Pages

Elastic, vibrational, and thermodynamic properties of MgGeO3 postperovskite investigated by first principles simulation

Author keywords

[No Author keywords available]

Indexed keywords

AGGREGATE; ANISOTROPY; ELASTIC PROPERTY; LATTICE DYNAMICS; MINERAL PROPERTY; PEROVSKITE; THERMODYNAMIC PROPERTY; VELOCITY; VIBRATION;

EID: 77949475903     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2009JB006468     Document Type: Article
Times cited : (8)

References (39)
  • 1
    • 29544439650 scopus 로고    scopus 로고
    • 3 perovskites
    • 10.1007/s00269-005-0034-1
    • Akaogi, M., H. Kojitani, H. Yusa, R. Yamamoto, M. Kido, and K. Koyama(2005), High-pressure transitions and thermochemistry of MGeO3 (M = Mg, Zn, and Sr) and Sr-silicates: Systematics in enthalpies of formationof A2+B4+O3 perovskites, Phys. Chem. Miner., 32, 603-613, doi:10.1007/s00269-005-0034-1.
    • (2005) Phys. Chem. Miner. , vol.32 , pp. 603-613
    • Akaogi, M.1    Kojitani, H.2    Yusa, H.3    Yamamoto, R.4    Kido, M.5    Koyama, K.6
  • 2
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and related crystal properties from density-functional perturbationtheory
    • 10.1103/RevModPhys.73.515
    • Baroni, S., S. De Gironcoil, A. Dal Corso, and P. Giannozzi (2001),Phonons and related crystal properties from density-functional perturbationtheory, Rev. Mod. Phys., 73, 515-562, doi:10.1103/RevModPhys.73.515.
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515-562
    • Baroni, S.1    De Gironcoil, S.2    Dal Corso, A.3    Giannozzi, P.4
  • 3
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • 10.1103/PhysRevLett.45.566
    • 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.
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566-569
    • Ceperley, D.M.1    Alder, B.J.2
  • 4
    • 0030864045 scopus 로고    scopus 로고
    • Lateral variations in lowermost mantle shear wave anisotropy beneath the north Pacific and Alaska
    • 10.1029/96JB03830
    • Garnero, E. J., and T. Lay (1997), Lateral variations in lowermost mantle shear wave anisotropy beneath the north Pacific and Alaska, J. Geophys. Res., 102, 8121-8135, doi:10.1029/96JB03830.
    • (1997) J. Geophys. Res. , vol.102 , pp. 8121-8135
    • Garnero, E.J.1    Lay, T.2
  • 5
    • 0000621277 scopus 로고    scopus 로고
    • The core-mantle boundary region
    • AGU, Washington, D. C.
    • Gurnis, M., M. E. Wysession, E. Knittle, and B. A. Buffet (1998), The Core-Mantle Boundary Region, Geodyn. Ser., vol.28, 340 pp., AGU, Washington, D. C.
    • (1998) Geodyn. Ser. , vol.28 , pp. 340
    • Gurnis, M.1    Wysession, M.E.2    Knittle, E.3    Buffet, B.A.4
  • 6
    • 6544226089 scopus 로고
    • Elastic properties of reinforced solids: Some theoretical principles
    • 10.1016/0022-5096(63)90036-X
    • Hill, R. (1963), Elastic properties of reinforced solids: Some theoretical principles, J. Mech. Phys. Solids, 11, 357-372, doi:10.1016/0022- 5096(63)90036-X.
    • (1963) J. Mech. Phys. Solids , vol.11 , pp. 357-372
    • Hill, R.1
  • 8
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • 10.1103/PhysRev.136.B864
    • Hohenberg, P., and W. Kohn (1964), Inhomogeneous electron gas, Phys. Rev., 136, B864-B871, doi:10.1103/PhysRev.136.B864.
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 9
    • 0042768464 scopus 로고
    • 3 stoichiometry
    • 10.1007/BF00307950
    • 3 stoichiometry, Phys. Chem. Miner., 4, 265-273, doi:10.1007/BF00307950.
    • (1979) Phys. Chem. Miner. , vol.4 , pp. 265-273
    • Ito, E.1    Matsui, Y.2
  • 10
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • 10.1103/PhysRev.140.A1133
    • Kohn, W., and L. J. Sham (1965), Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, A1133-A1138, doi:10.1103/PhysRev.140.A1133.
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 12
    • 0032473957 scopus 로고    scopus 로고
    • The core-mantle boundary layer and deep Earth dynamics
    • 10.1038/33083
    • Lay, T., Q. Williams, and E. J. Garnero (1998), The core-mantle boundary layer and deep Earth dynamics, Nature, 392, 461-468, doi:10.1038/33083.
    • (1998) Nature , vol.392 , pp. 461-468
    • Lay, T.1    Williams, Q.2    Garnero, E.J.3
  • 17
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • 10.1103/PhysRevB.13.5188
    • Monkhorst, H., and J. Pack (1976), Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188-5192, doi:10.1103/PhysRevB.13.5188.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.1    Pack, J.2
  • 19
    • 0004003498 scopus 로고
    • Holden-Day, Boca Raton, Fla.
    • Musgrave, M. J. P. (1970), Crystal Acoustics, 288 pp., Holden-Day, Boca Raton, Fla.
    • (1970) Crystal Acoustics , pp. 288
    • Musgrave, M.J.P.1
  • 22
    • 0021028485 scopus 로고
    • 3 polymorphs (Orthopyroxene, clinopyroxene, and ilmenite) and their phase relations and crystal structures
    • 3 polymorphs (orthopyroxene, clinopyroxene, and ilmenite) and their phase relations and crystal structures, Am. Mineral., 68, 1199-1205.
    • (1983) Am. Mineral. , vol.68 , pp. 1199-1205
    • Ozima, M.1    Akimoto, S.2
  • 23
    • 26144450583 scopus 로고
    • Self-interaction correction to densityfunctional approximations for many-electron systems
    • 10.1103/PhysRevB.23.5048
    • Perdew, J. P., and A. Zunger (1981), Self-interaction correction to densityfunctional approximations for many-electron systems, Phys. Rev. B, 23, 5048-5079, doi:10.1103/PhysRevB.23.5048.
    • (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
    • Perdew, J.P.1    Zunger, A.2
  • 24
    • 0024219913 scopus 로고
    • 3 polymorphs (Orthopyroxene, clinopyroxene, and ilmenite structures) by calorimetry, spectroscopy, and phase equilibria
    • 3 polymorphs (orthopyroxene, clinopyroxene, and ilmenite structures) by calorimetry, spectroscopy, and phase equilibria, Am. Mineral., 73, 1355-1365.
    • (1988) Am. Mineral. , vol.73 , pp. 1355-1365
    • Ross, N.L.1    Navrotsky, A.2
  • 27
    • 67649836604 scopus 로고    scopus 로고
    • Unified analysis for P-V-T equations of state of MgO: A solution for pressure-scale problems in high P-T experiments
    • 10.1029/2008JB005813
    • Tange, Y., Y. Nishihara, and T. Tsuchiya (2009), Unified analysis for P-V-T equations of state of MgO: A solution for pressure-scale problems in high P-T experiments, J. Geophys. Res., 114, B03208, doi:10.1029/2008JB005813.
    • (2009) J. Geophys. Res. , vol.114
    • Tange, Y.1    Nishihara, Y.2    Tsuchiya, T.3
  • 30
    • 0037159074 scopus 로고    scopus 로고
    • First-principles study of systematics of high-pressure elasticity in rare gas solids, Ne, Ar, Kr, and Xe
    • 10.1063/1.1502241
    • Tsuchiya, T., and K. Kawamura (2002), First-principles study of systematics of high-pressure elasticity in rare gas solids, Ne, Ar, Kr, and Xe, J. Chem. Phys., 117, 5859-5865, doi:10.1063/1.1502241.
    • (2002) J. Chem. Phys. , vol.117 , pp. 5859-5865
    • Tsuchiya, T.1    Kawamura, K.2
  • 31
    • 34648814060 scopus 로고    scopus 로고
    • 3: First-principles calculations
    • 10.1103/PhysRevB.76.092105
    • 3: First-principles calculations, Phys. Rev. B, 76, 092105, doi:10.1103/PhysRevB.76.092105.
    • (2007) Phys. Rev. B , vol.76 , pp. 92105
    • Tsuchiya, T.1    Tsuchiya, J.2
  • 32
    • 35748954639 scopus 로고    scopus 로고
    • 3 and their pressure dependences: Ab initio calculations
    • 144119, 10.1103/PhysRevB.76.144119
    • 3 and their pressure dependences: Ab initio calculations, Phys. Rev. B, 76, 144119, doi:10.1103/PhysRevB.76.144119.
    • (2007) Phys. Rev. B , vol.76
    • Tsuchiya, T.1    Tsuchiya, J.2
  • 35
    • 4143064827 scopus 로고    scopus 로고
    • First principles determination of the phase boundaries of high-pressure polymorphs of silica
    • 10.1029/2004GL019649
    • Tsuchiya, T., R. Caracas, and J. Tsuchiya (2004c), First principles determination of the phase boundaries of high-pressure polymorphs of silica, Geophys. Res. Lett., 31, L11610, doi:10.1029/2004GL019649.
    • (2004) Geophys. Res. Lett. , vol.31
    • Tsuchiya, T.1    Caracas, R.2    Tsuchiya, J.3
  • 36
    • 24944547346 scopus 로고    scopus 로고
    • Thick and anisotropic D″ layer beneath Antarctic ocean
    • 10.1029/2005GL022622
    • Usui, Y., Y. Hiramatsu, M. Furumoto, and M. Kanao (2005), Thick and anisotropic D″ layer beneath Antarctic Ocean, Geophys. Res. Lett., 32, L13311, doi:10.1029/2005GL022622.
    • (2005) Geophys. Res. Lett. , vol.32
    • Usui, Y.1    Hiramatsu, Y.2    Furumoto, M.3    Kanao, M.4
  • 37
    • 44349124456 scopus 로고    scopus 로고
    • Evidence of seismic anisotropy and a lower temperature condition in the D″ layer beneath Pacific Antarctic ridge in the Antarctic ocean
    • 10.1016/j.pepi.2008.04.006
    • Usui, Y., Y. Hiramatsu, M. Furumoto, and M. Kanao (2008), Evidence of seismic anisotropy and a lower temperature condition in the D″ layer beneath Pacific Antarctic Ridge in the Antarctic Ocean, Phys. Earth Planet. Inter., 167, 205-216, doi:10.1016/j.pepi.2008.04.006.
    • (2008) Phys. Earth Planet. Inter. , vol.167 , pp. 205-216
    • Usui, Y.1    Hiramatsu, Y.2    Furumoto, M.3    Kanao, M.4
  • 38
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • 10.1103/PhysRevB.41.7892
    • Vanderbilt, D. (1990), Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B, 41, 7892-7895, doi:10.1103/PhysRevB.41.7892.
    • (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.