Department of Geological Sciences, University of Michigan, Ann Arbor, Michigan 48109-1005, USA.
Phys Rev Lett. 2010 May 21;104(20):208501. doi: 10.1103/PhysRevLett.104.208501. Epub 2010 May 17.
We combine first-principles calculations of forces with the direct nonequilibrium molecular dynamics method to determine the lattice thermal conductivity k of periclase (MgO) up to conditions representative of the Earth's core-mantle boundary (136 GPa, 4100 K). We predict the logarithmic density derivative a=(∂ln k/∂ln ρ)(T)=4.6±1.2 and that k=20±5 Wm(-1) K(-1) at the core-mantle boundary, while also finding good agreement with extant experimental data at much lower pressures.
我们结合第一性原理力的计算和直接非平衡分子动力学方法，确定尖晶石（MgO）的晶格热导率 k 在代表地球核幔边界的条件下（136 GPa，4100 K）。我们预测对数密度导数 a=(∂ln k/∂ln ρ)(T)=4.6±1.2，并且在核幔边界处 k=20±5 Wm(-1) K(-1)，同时在低得多的压力下也与现有的实验数据吻合良好。
