从头算热力学的粒子格子模型：地球内核弹性各向异性的含意
The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core
摘要：
我们评估的定量准确性的粒子在细胞（PIC）近似在最近的从头计算预测的热力学性质的六方密堆积铁在地球的内核的条件。评估是通过比较PIC预测的热力学性质的范围与更精确的计算，避免PIC近似的结果。它表明，PIC给出了非常准确的结果，某些属性，但它给出了一个不正确的处理非谐晶格振动。此外，我们的评估不支持最近PIC为基础的预测，六方C/A的比例随着温度的升高而强烈增加，我们指出，这使人怀疑提出的重新解释的弹性各向异性的内核。
英文摘要：
We assess the quantitative accuracy of the particle-in-cell (PIC) approximation used in recent ab initio predictions of the thermodynamic properties of hexagonal-close-packed iron at the conditions of the Earth's inner core. The assessment is made by comparing PIC predictions for a range of thermodynamic properties with the results of more exact calculations that avoid the PIC approximation. It is shown that PIC gives very accurate results for some properties, but that it gives an incorrect treatment of anharmonic lattice vibrations. In addition, our assessment does not support recent PIC-based predictions that the hexagonal c/a ratio increases strongly with increasing temperature, and we point out that this casts doubt on a proposed re-interpretation of the elastic anisotropy of the inner core.
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