Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the deep Earth
Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the deep Earth
复制标题
下地幔条件下MgSiO3-钙钛矿的弹性特性及地球深部的成分
DOI：
10.1016/j.epsl.2013.07.034
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发表时间：
2013-10
影响因子：
5.3
通讯作者：
John Brodholt
中科院分区：
文献类型：
--
作者：
Zhigang Zhang;Zhigang Zhang;Lars Stixrude;Lars Stixrude;John Brodholt;John Brodholt
MgSiO 3-钙钛矿的弹性性质对于我们理解下地幔的热状态和化学状态具有重要意义。然而，下地幔条件下的弹性模量，特别是它们对温度和压力的导数仍然不确定。在这项研究中，我们进行了广泛的第一性原理分子动力学模拟，以确定状态方程，弹性常数，模量和速度的MgSiO 3-钙钛矿在宽的温度和压力制度（从静态条件到3500 K和36 GPa到140 GPa）。由于密度泛函理论中交换相关泛函的近似而引起的系统误差，用广义重标度法基本上消除了。分子动力学轨迹仔细收敛的持续时间和系统的大小和分析，以区分非谐性的影响。基于新的弹性性质，在这项研究中，地幔岩矿物学模型被发现预测的波速与地震观测在大多数下地幔制度。
Elastic properties of MgSiO3-perovskite are of fundamental importance for our understanding of the thermal and chemical state of the lower mantle. However, the elastic moduli and especially their derivatives with respect to temperature and pressure at lower mantle conditions are still uncertain. In this study, we have carried out extensive first principles molecular dynamics simulations to determine the equation of state, elastic constants, moduli and velocities of MgSiO3-perovskite over a wide temperature and pressure regime (from static conditions to 3500 K and from 36 GPa to 140 GPa). Systematic errors arising from approximations to the exchange–correlation functional in density functional theory have been essentially eliminated with a generalized re-scaling method. Molecular dynamics trajectories were carefully converged with respect to duration and system size and analyzed to distinguish the effects of anharmonicity. Based on the new elastic properties derived in this study, the pyrolite mineralogical model is found to predict wave velocities in close agreement with those of seismic observations in most of lower mantle regime.
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影响因子：
5.3
作者：
S. Stackhouse;J. Brodholt;G. D. Price
通讯作者：
S. Stackhouse;J. Brodholt;G. D. Price
影响因子：
1.4
作者：
N. Ross;R. Hazen
通讯作者：
N. Ross;R. Hazen
影响因子：
5.3
作者：
Wenbo Xu;C. Lithgow‐Bertelloni;L. Stixrude;J. Ritsema
通讯作者：
Wenbo Xu;C. Lithgow‐Bertelloni;L. Stixrude;J. Ritsema
影响因子：
2.3
作者：
F. Marton;R. Cohen
通讯作者：
F. Marton;R. Cohen
影响因子：
1.4
作者：
Xing Liu;R. Liebermann
通讯作者：
Xing Liu;R. Liebermann