高压下石榴子石结构和弹性的第一性原理研究

杨龙星 刘雷 刘红 易丽 顾小雨

杨龙星, 刘雷, 刘红, 易丽, 顾小雨. 高压下石榴子石结构和弹性的第一性原理研究[J]. 高压物理学报, 2019, 33(6): 060104. doi: 10.11858/gywlxb.20190785
引用本文: 杨龙星, 刘雷, 刘红, 易丽, 顾小雨. 高压下石榴子石结构和弹性的第一性原理研究[J]. 高压物理学报, 2019, 33(6): 060104. doi: 10.11858/gywlxb.20190785
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

高压下石榴子石结构和弹性的第一性原理研究

doi: 10.11858/gywlxb.20190785
基金项目: 中国地震局地震预测研究所基本科研业务费项目(2016IES010104)
详细信息
    作者简介:

    杨龙星(1994-),男,硕士研究生,主要从事高温高压矿物物性研究. E-mail:yanglongxing17@mails.ucas.ac.cn

    通讯作者:

    刘 雷(1980-),男,博士,副研究员,主要从事高温高压矿物物性研究. E-mail:liulei@ief.ac.cn

  • 中图分类号: O521.2

Structure and Elasticity of Garnet under High Pressure by First-Principles Simulation

  • 摘要: 石榴子石是上地幔和地幔转换带的重要成分,掌握其高温高压下的物性演化特征对了解地幔物质组成、结构以及动力学过程具有重要意义。为此,利用第一性原理计算了0~16 GPa压力下铝系列和钙系列常见的6种榴石(镁铝榴石、铁铝榴石、锰铝榴石、钙铬榴石、钙铝榴石和钙铁榴石)的晶体结构和弹性性质。结果表明:铝系列榴石的晶胞体积小于钙系列榴石;除镁铝榴石外,铝系列榴石的密度高于钙系列榴石。在石榴子石压缩过程中,多面体体积变化率由大到小依次为[XO8]十二面体、[YO6]八面体、[SiO4]四面体,且变化率之比接近3∶2∶1,表明石榴子石的压缩机制主要受其结构中的十二面体控制。键角方差的变化表明:高压可以使钙系列榴石的四面体和八面体变得更加规则;而铝系列榴石则与其不同,高压下铝系列榴石的四面体变得更加不规则。研究发现:石榴子石的体弹模量随着铁铝榴石含量的增加而增大,随着钙铬榴石和钙铝榴石含量的增加而减小;而剪切模量则随着钙铝榴石含量的增加而增大,随着铁铝榴石和钙铬榴石含量的增加而减小。除镁铝榴石外,铝系列榴石的波速整体小于钙系列榴石。通过计算结果发现,石榴子石及其固溶体的波速在410 km附近与地球典型波速模型有交点,证明了石榴子石是地幔中的重要组分,且不同组成的石榴子石及固溶体的存在可能对地球地幔的波速结构产生重要影响。

     

  • 图  石榴子石的晶胞边长随压力的变化

    Figure  1.  Variation of the lattice parameter of garnet with pressure

    图  石榴子石晶体密度随深度的变化

    Figure  2.  Variation of density of garnets with depth

    图  石榴子石中四面体、八面体和十二面体体积随压力的变化

    Figure  3.  Volume changes of tetrahedron, octahedron and dodecahedron of garnets with pressure

    图  四面体、八面体和十二面体的体积变化率所占比例关系

    Figure  4.  Proportion of volumetric change rates for tetrahedron, octahedron, and dodecahedron

    图  石榴子石的O–Y–O键、O–Si–O键的键角方差

    Figure  5.  Bond angle variances of the O–Y–O bond and the O–Si–O bond of two series of garnets

    图  6种石榴子石的弹性模量随压力的变化

    Figure  6.  Elastic modulus of six garnets varies with pressure

    图  6种石榴子石的地震波速随深度的变化

    Figure  7.  Variations of seismic velocity of six garnets with depth

    表  1  常压下石榴子石晶胞参数和弹性模量

    Table  1.   Lattice parameters and elastic modulus of garnet under normal pressure

    Garnet Lattice parameter/Å Density/(g·cm–3 Method Bulk modulus/GPa Shear modulus/GPa
    Pyrope 11.559 Exp.[35] 199.0
    11.466 3.582 Exp.[7] 172.7 92.0
    Exp.[36] 173.6 94.9
    3.610 Exp.[6] 170.1 90.2
    11.447 3.569 Exp.[37] 167.0
    11.472 Exp.[38] 173.7
    11.486 3.587 Average 176.0 92.4
    11.581 3.448 This study 154.5 83.1
    Almandine 11.532 4.312 Exp.[14] 168.0
    4.289 Exp.[6] 175.1 92.1
    11.519 Exp.[13] 185.0
    11.507 3.916 Exp.[8] 173.7 95.4
    11.535 3.930 Exp.[8] 174.9 95.5
    11.523 4.110 Average 175.3 94.3
    11.591 4.250 This study 166.6 79.4
    Uvarovite 11.99 3.850 Exp.[39] 162.0 92.0
    3.841 Exp.[6] 164.8 89.9
    11.990 3.846 Average 163.4 91.0
    12.070 3.780 This study 139.1 79.8
    Spessartine 11.617 4.195 Exp.[40] 178.8 96.3
    11.611 4.172 Exp.[8] 176.4 96.5
    11.608 4.185 Exp.[8] 171.8 93.3
    11.612 4.184 Average 175.7 95.4
    11.744 4.060 This study 165.6 89.8
    Grossular 11.849 3.600 Exp.[7] 166.8 108.9
    11.848 3.602 Exp.[40] 168.4 109.0
    11.870 3.659 Exp.[8] 161.2 102.6
    11.910 3.667 Exp.[8] 162.4 102.9
    11.869 3.632 Average 164.7 105.9
    11.991 3.471 This study 143.4 87.4
    Andradite 12.048 3.840 Exp.[7] 159.4 90.0
    12.054 3.836 Exp.[39] 157.0 90.0
    12.009 3.775 Exp.[8] 147.3 92.7
    3.938 Exp.[6] 162.5 86.0
    12.037 3.847 Average 156.6 89.7
    11.977 3.930 This study 151.9 89.3
    下载: 导出CSV

    表  2  石榴子石的弹性常数(C11C12C44)和波速

    Table  2.   Elastic constants (C11, C12, C44) and wave velocity of garnet

    Garnet C11/GPa C12/GPa C44/GPa vP/(m·s–1 vS/(m·s–1 Ref.
    Pyrope 297.6 109.8 92.7 9.08 5.07 [7]
    301.0 110.0 94.3 [36]
    8.94 5.02 [6]
    90.7 8.92 4.99 [8]
    91.7 8.92 5.00 [8]
    263.1 100.1 84.2 8.78 4.91 This study
    Almandine 309.0 111.0 96.0 [41]
    8.33 4.64 [6]
    95.0 8.77 4.94 [8]
    94.9 8.77 4.93 [8]
    270.9 114.4 80.1 8.01 4.32 This study
    Uvarovite 304 91 84 8.85 4.64 [39]
    8.60 4.83 [6]
    259.7 78.7 73.4 8.34 4.75 This study
    Spessartine 309.5 113.5 95.2 [41]
    96.2 8.55 4.81 [8]
    92.0 8.41 4.72 [8]
    283.1 114.4 90.9 8.38 4.70 This study
    Grossular 321.7 104.6 91.4 9.49 5.54 [7]
    321.7 104.6 91.4 [40]
    98.8 9.02 5.30 [8]
    9.04 5.30 [8]
    274.7 80.7 77.7 8.65 5.02 This study
    Andradite 8.49 4.73 [6]
    87.9 8.47 4.96 [8]
    289 92 85 9.05 5.09 [7]
    289 92 85 8.38 4.95 [39]
    285.5 85.1 82.7 8.30 4.77 This study
    下载: 导出CSV
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  • 收稿日期:  2019-05-28
  • 修回日期:  2019-06-12
  • 发布日期:  2019-09-25

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