【摘要】 FeO₂是一种可能稳定存在于地球下地幔深处的物质.本文基于第一性原理密度泛函理论,获得了其状态方程、弹性性质和声速性质.通过求解玻尔兹曼输运方程,本文研究了高温高压下FeO₂的热导率.FeO₂的压缩声速和剪切声速与初步参考地球模型的数据-致.FeO₂在核幔边界条件（～135 GPa,～3500 K）下的晶格热导率为1.77W/mK,总热导率为135.10 W/mK.在3000 K以上可以忽略晶格热导率的影响.更多还原

【Abstract】 FeO₂ is proposed to be a kind of substance in the Earth’s lower mantle in recent years. In this paper, the equation of state, elastic properties and sound velocities are obtained based on the first principle calculations. By solving the Boltzmann transport equations, we investigated the lattice thermal conductivity of FeO₂ under high pressure and high temperature. The calculated compressional and shear sound velocities of FeO₂ agree with the data of preliminary reference Earth model.The lattice thermal conductivity of FeO₂ at core-mantleboundary（～135 GPa, ～3500 K） is 1.77 W/m K, and the total thermal conductivity is 135.10 W/m K. The influence of lattice thermal conductivity can be ignored above 3000 K.更多还原