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Volume 33 Issue 6
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Chinese Journal of High Pressure Physics  > 2019  >  33(6): 060104.
YANG Longxing, LIU Lei, LIU Hong, YI Li, GU Xiaoyu. Structure and Elasticity of Garnet under High Pressure by First-Principles Simulation[J]. Chinese Journal of High Pressure Physics, 2019, 33(6): 060104. doi: 10.11858/gywlxb.20190785
Citation: YANG Longxing, LIU Lei, LIU Hong, YI Li, GU Xiaoyu. Structure and Elasticity of Garnet under High Pressure by First-Principles Simulation[J]. Chinese Journal of High Pressure Physics, 2019, 33(6): 060104. doi: 10.11858/gywlxb.20190785
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Structure and Elasticity of Garnet under High Pressure by First-Principles Simulation

doi: 10.11858/gywlxb.20190785

  • Key Laboratory of Earthquake Forecasting, United Laboratory of High-Pressure Physics andEarthquake Science, Institute of Earthquake Forecasting, CEA, Beijing 100036, China

  • Received Date: 28 May 2019
  • Rev Recd Date: 12 Jun 2019
  • Publish Date: 25 Sep 2019
    Abstract
  • Garnet is an important component of the upper mantle and mantle transition zone, and its properties under high temperature and pressure are of great significance to understand the composition, structure and dynamic process of mantle. Therefore, the crystal structure and elastic properties of pyrope, almandine, spessartite, uvarovite, grossular and andradite under 0–16 GPa, the six most common garnet in the Earth, were calculated by first principle method. The results show the unit cell volume of pyralaspite (pyrope, almandine, spessartite) is smaller than that of ugrandite (uvarovite, grossular and andradite), and the density of pyralaspite is higher than that of ugrandite except for pyrope. During structural compression, the volume change of polyhedron is from large to small as [XO8] dodecahedron, [YO6] octahedron and [SiO4] tetrahedron, and their ratio is close to 3∶2∶1, indicating that the compression mechanism of garnet is mainly controlled by the dodecahedron. The variation of bond angle shows that tetrahedron and octahedron of the ugrandite would be more regular under high pressure; while the tetrahedron of pyralaspite becomes more irregular under high pressure. The bulk modulus of garnet increases with the increase of almandine, and decreases with the increase of uvarovite and grossular; while the shear modulus of garnet increases with the increase of grossular, and decreases with the increase of almandine and uvarovite. The wave velocity of pyralaspite is smaller than that of ugrandite except for pyrope. Calculation results show that the wave velocities of garnet intersect with the typical wave velocity model of the Earth near 410 km, proving that garnet is an important component of the mantle, and the existence of garnet and its solid solution with different compositions may have an important influence on the wave velocity structure of the Earth’s mantle.

     

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