Atomistic potentials for MgSiO3 with the orthorhombic perovskite structure

被引：0
|
作者：
Stuart, JA
Price, GD
机构：
[1] UNIV LONDON, BIRKBECK COLL, RES SCH GEOL & GEOPHYS SCI, LONDON WC1E 6BT, ENGLAND
[2] UCL, LONDON WC1E 6BT, ENGLAND
来源：
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1996年 / 73卷 / 01期
关键词：
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A set of Buckingham-type potentials has been prepared specifically for the description of the compressive behaviour of the orthorhombic perovskite-structured MgSiO3 phase (space group, Pbnm). The refinement made use of structural data from high-pressure experiments, elasticity measurements, and charge distributions derived from periodic Hartree-Fock calculations. The resulting potentials account for the observed geometry up to a pressure of 10.6 GPa, and the compressibility is in good agreement with plane-wave studies up to a pressure of 150 GPa.
引用
收藏
页码：41 / 48
页数：8
相关论文
共 50 条
  • [1] ELASTICITY OF MGSIO3 IN THE PEROVSKITE STRUCTURE
    YEGANEHHAERI, A
    WEIDNER, DJ
    [J]. SCIENCE, 1989, 243 (4892) : 787 - 789
  • [2] Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite
    M. Alfredsson
    J. P. Brodholt
    D. P. Dobson
    A. R. Oganov
    C. R. A. Catlow
    S. C. Parker
    G. D. Price
    [J]. Physics and Chemistry of Minerals, 2005, 31 : 671 - 682
  • [3] ABINITIO STRUCTURAL AND THERMOELASTIC PROPERTIES OF ORTHORHOMBIC MGSIO3 PEROVSKITE
    WOLF, GH
    BUKOWINSKI, MST
    [J]. GEOPHYSICAL RESEARCH LETTERS, 1985, 12 (12) : 809 - 812
  • [4] An atomistic model of MgSiO3 perovskite and post-perovskite phases
    Pinilla, C.
    Acuna-Rojas, M.
    Seriani, N.
    Scandolo, S.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2017, 126 : 351 - 359
  • [5] Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite
    Alfredsson, M
    Brodholt, JP
    Dobson, DP
    Oganov, AR
    Catlow, CRA
    Parker, SC
    Price, GD
    [J]. PHYSICS AND CHEMISTRY OF MINERALS, 2005, 31 (10) : 671 - 682
  • [6] STABILITY OF ORTHORHOMBIC MGSIO3 PEROVSKITE IN THE EARTHS LOWER MANTLE
    STIXRUDE, L
    COHEN, RE
    [J]. NATURE, 1993, 364 (6438) : 613 - 616
  • [7] Elastic properties of orthorhombic MgSiO3 perovskite at lower mantle pressures
    Karki, BB
    Stixrude, L
    Clark, SJ
    Warren, MC
    Ackland, GJ
    Crain, J
    [J]. AMERICAN MINERALOGIST, 1997, 82 (5-6) : 635 - 638
  • [8] TWINNING IN MGSIO3 PEROVSKITE
    WANG, YB
    GUYOT, F
    YEGANEHHAERI, A
    LIEBERMANN, RC
    [J]. SCIENCE, 1990, 248 (4954) : 468 - 471
  • [9] Reinvestigation of the MgSiO3 perovskite structure at high pressure
    Sugahara, M
    Yoshiasa, A
    Komatsu, Y
    Yamanaka, T
    Bolfan-Casanova, N
    Nakatsuka, A
    Sasaki, S
    Tanaka, M
    [J]. AMERICAN MINERALOGIST, 2006, 91 (04) : 533 - 536
  • [10] MgSiO3 perovskite: A HRTEM study
    Hassan, I
    Kudoh, Y
    Buseck, PR
    Ito, E
    [J]. MINERALOGICAL MAGAZINE, 1996, 60 (402) : 799 - 804
12345