Ringwoodite [Fe_x，Mg_（1-x）]_2SiO_4的热弹性性质及其与520 km地震间断的关系
Thermoelastic Properties of Ringwoodite [Fe_x,Mg_(1-x)]_2SiO_4: Its Relationship to the 520 km Seismic Discontinuity
摘要：
本文将密度泛函理论（DFT）与局域密度近似（LDA）、准谐波近似（QHA）和振动态密度模型（VDOS）相结合，计算了低地球过渡带（TZ）最丰富的矿物γ-[Fe_x，Mg_（1-x）]_2SiO_4（ringwoodite）的弹性模量和声速。与实验值在室温和高压或环境压力和高温的比较表明，与我们的第一性原理的发现很好的协议。然后，我们研究了β-到-γ-[Fe_x，Mg_（1-x）]_2SiO_4在与TZ相关的压力和温度下的相变对比。这些资料提供了明确界定的参考值，以促进对520公里地震不连续性性质的理解。
英文摘要：
We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of gamma-[Fe_x,Mg_(1-x)]_2SiO_4 (ringwoodite), the most abundant mineral of the lower Earth's transition zone (TZ). Comparison with experimental values at room-temperature and high pressure or ambient-pressure and high temperature shows good agreement with our first-principles findings. Then, we investigate the contrasts associated with the beta-to-gamma-[Fe_x,Mg_(1-x)]_2SiO_4 transformation at pressures and temperatures relevant to the TZ. This information offers clearly defined reference values to advance the understanding of the nature of the 520 km seismic discontinuity.
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