论文标题
HCP铁的熔融行为的理论预测高达4000 GPA
Theoretical predictions of melting behaviors of hcp iron up to 4000 GPa
论文作者
论文摘要
铁的高压熔化图是行星内部地球动力学建模的重要成分。尽管如此,用于熔融铁的可用数据显示出令人震惊的差异。本文中,我们提出了一种有效的一相方法,以捕获铁在极端条件下铁的固液过渡。我们的基本思想是扩展统计矩方法,以确定TPA区域铁的密度。在此基础上,我们将工作热等效原理适当地将状态方程参数与熔融属性联系起来。该策略允许在没有大量计算工作量的情况下解释尖端的实验和从头算结果。我们的理论计算将有助于限制地球和超级地球的化学组成,内部动力学和热演化。
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach to capture the solid-liquid transition of iron under extreme conditions. Our basic idea is to extend the statistical moment method to determine the density of iron in the TPa region. On that basis, we adapt the work-heat equivalence principle to appropriately link equation-of-state parameters with melting properties. This strategy allows explaining cutting-edge experimental and ab initio results without massive computational workloads. Our theoretical calculations would be helpful to constrain the chemical composition, internal dynamics, and thermal evolution of the Earth and super-Earths.