高压下Py-FeO2、Py-FeOOH和ε-FeOOH晶体结构与弹性特征的第一性原理研究

顾小雨 刘雷

顾小雨, 刘雷. 高压下Py-FeO2、Py-FeOOH和ε-FeOOH晶体结构与弹性特征的第一性原理研究[J]. 高压物理学报, 2022, 36(1): 012201. doi: 10.11858/gywlxb.20210789
引用本文: 顾小雨, 刘雷. 高压下Py-FeO2、Py-FeOOH和ε-FeOOH晶体结构与弹性特征的第一性原理研究[J]. 高压物理学报, 2022, 36(1): 012201. doi: 10.11858/gywlxb.20210789
GU Xiaoyu, LIU Lei. First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO2, Py-FeOOH and ε-FeOOH under High Pressures[J]. Chinese Journal of High Pressure Physics, 2022, 36(1): 012201. doi: 10.11858/gywlxb.20210789
Citation: GU Xiaoyu, LIU Lei. First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO2, Py-FeOOH and ε-FeOOH under High Pressures[J]. Chinese Journal of High Pressure Physics, 2022, 36(1): 012201. doi: 10.11858/gywlxb.20210789

高压下Py-FeO2、Py-FeOOH和ε-FeOOH晶体结构与弹性特征的第一性原理研究

doi: 10.11858/gywlxb.20210789
基金项目: 中国地震科学实验场基金(2021IEF0101-01)
详细信息
    作者简介:

    顾小雨(1996-),女,硕士研究生,主要从事高温高压下矿物物性模拟研究.E-mail:gxy.cea.2018@gmail.com

    通讯作者:

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

  • 中图分类号: O521.2

First-Principles Calculation on Crystal Structure and Elastic Properties of Py-FeO2, Py-FeOOH and ε-FeOOH under High Pressures

  • 摘要: Py-FeO2、Py-FeOOH和ε-FeOOH是地幔及核幔边界的重要成分,其在高温高压下的物性演化特征对了解地幔物质组成和结构及动力学过程有重要意义,为此利用第一性原理方法计算了 0~350 GPa条件下Py-FeO2和Py-FeOOH以及0~170 GPa条件下ε-FeOOH的晶体结构与弹性性质。Py-FeO2和Py-FeOOH的晶格常数随压强的增加呈逐渐减小趋势,而ε-FeOOH的晶格常数随压强增加而减小,其中c轴更容易被压缩。Py-FeO2、Py-FeOOH和ε-FeOOH的晶胞密度随压强增加而增大,按照密度由大到小依次为Py-FeO2、Py-FeOOH、ε-FeOOH。3相的体积模量随压强的增加线性增加,Py-FeO2和Py-FeOOH的剪切模量随压强的增加线性增加。对比体积模量可知,Py-FeO2的体积模量最高,Py-FeOOH和ε-FeOOH的体积模量在高压下几乎一致;而Py-FeO2的剪切模量最大,ε-FeOOH的剪切模量最小。Py-FeO2、Py-FeOOH和ε-FeOOH的压缩波速随压强的增加而增加,Py-FeO2的剪切波速随压强的增加而增加。Py-FeOOH的剪切波速在0~2000 km深度范围内随深度增加而减小,在2000~6000 km深度范围内变化较小(在5.8~6.0 km/s之间);ε-FeOOH的剪切波速在33 GPa(约900 km深度)发生突变。3相中ε-FeOOH的波速最低,而Py-FeO2的波速最高。综合计算结果表明,Py-FeO2和Py-FeOOH具有高密度、低波速的特点,与地幔超低速区的性质一致。Py-FeO2和Py-FeOOH在形成之后可能富集下沉到核幔边界,成为超低速区的来源。ε-FeOOH在超过33 GPa压强条件下发生的氢键对称化给ε-FeOOH的结构带来显著变化,同时氢键对称化会影响原子间相互作用,进而影响ε-FeOOH的弹性性质以及地震波速。

     

  • 图  Py-FeO2、Py-FeOOH和ε-FeOOH的晶体结构

    Figure  1.  Crystal structure of Py-FeO2, Py-FeOOH and ε-FeOOH

    图  Py-FeO2、Py-FeOOH和ε-FeOOH的晶格常数随压强的变化

    Figure  2.  Lattice parameters of Py-FeO2, Py-FeOOH and ε-FeOOH under high pressures

    图  ε-FeOOH结构中羟基键长和氧氧键长随压强的变化

    Figure  3.  Hydroxyl bond length and oxygen bond distance of ε-FeOOH under high pressures

    图  Py-FeO2结构中氧氧键长随压强的变化

    Figure  4.  Oxygen bond length of Py-FeO2 under high pressures

    图  Py-FeO2、Py-FeOOH和ε-FeOOH的密度随深度的变化

    Figure  5.  Variation of density of Py-FeO2, Py-FeOOH and ε-FeOOH with depth

    图  Py-FeO2、Py-FeOOH和ε-FeOOH的弹性常数(C11C12C44)随压强的变化

    Figure  6.  Elastic constants (C11, C12, C44) of Py-FeO2, Py-FeOOH and ε-FeOOH under high pressures

    图  ε-FeOOH的弹性常数(C13C23C22C33C55C66)随压强的变化

    Figure  7.  Elastic constants (C13, C23, C22, C33, C55, C66) of ε-FeOOH under high pressures

    图  Py-FeO2、Py-FeOOH和ε-FeOOH的弹性模量随压强的变化

    Figure  8.  Bulk and shear moduli of Py-FeO2, Py-FeOOH and ε-FeOOH under high pressures

    图  Py-FeO2、Py-FeOOH和ε-FeOOH的地震波速随深度的变化

    Figure  9.  Variations of seismic wave velocities of Py-FeO2, Py-FeOOH and ε-FeOOH with depth

    表  1  Py-FeO2、Py-FeOOH和ε-FeOOH的晶格参数和体积模量

    Table  1.   Lattice parameters and bulk moduli of Py-FeO2, Py-FeOOH and ε-FeOOH

    GarnetPressure & TemperatureabcV·Z –13Bulk modulusMethodRef.
    Py-FeO270 GPa, 0 K4.337020.391Sim.This study
    76 GPa4.331020.308Sim.Ref.[5]
    76 GPa4.442020.745Exp.Ref.[5]
    Maximum deviation/%2.41.7
    Py-FeOOH120 GPa, 0 K4.354020.635Sim.This study
    120 GPa, 0 K21.110Sim.Ref.[7]
    119 GPa, 2300 K4.344720.503Exp.Ref.[6]
    119 GPa, 300 K4.362620.758Exp.Ref.[7]
    Maximum deviation/%0.42.3
    ε-FeOOH0 GPa, 0 K4.70544.25102.897028.970172Sim.This study
    28.900187Sim.Ref.[25]
    0 GPa, 300 K4.95404.45403.000133.100126Exp.Ref.[23]
    0.001 GPa, 300 K4.95444.45942.999933.139135Exp.Ref.[24]
    4.9374.4322.99432.636Exp.Ref.[18]
    Maximum deviation/%4.84.73.414.032
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  • 收稿日期:  2021-05-10
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