论文标题

异常的热性能和铁磁铁矿(MG,FE)CO3的自旋跨界

Anomalous thermal properties and spin crossover of ferromagnesite (Mg,Fe)CO3

论文作者

Hsu, Han, Crisostomo, Christian P., Wang, Wenzhong, Wu, Zhongqing

论文摘要

铁磁铁矿(Mg,Fe)CO3,在高铁浓度下也称为镁磷酸石,是镁铁矿(MGCO3)和辅助岩(Feco3)的固体溶液。据信,铁磁铁矿通过俯冲进入地球下层,被认为是地球下层中的主要碳载体,在地球深碳循环中起着关键作用。实验表明,在较低的壳压力范围内,铁磁铁矿经历了压力诱导的自旋跨界,并伴随着体积和弹性异常。在这项工作中,我们使用第一原理计算研究了(MG,FE)CO3的热性能。我们表明,铁旋转跨界的几乎所有热能性能都会大大改变,包括体积的异常减小,散装模量的异常软化以及热膨胀,热容量和Guneisen参数的异常增加。值得注意的是,在高温下,热容量的异常在高温下仍然显着(高达40%),这表明铁自旋跨界可能会显着影响俯冲板和地球深碳循环的热性能。

Ferromagnesite (Mg,Fe)CO3, also referred to as magnesiosiderite at high iron concentration, is a solid solution of magnesite (MgCO3) and siderite (FeCO3). Ferromagnesite is believed to enter the Earth's lower mantle via subduction and is considered a major carbon carrier in the Earth's lower mantle, playing a key role in the Earth's deep carbon cycle. Experiments have shown that ferromagnesite undergoes a pressure-induced spin crossover, accompanied by volume and elastic anomalies, in the lower-mantle pressure range. In this work, we investigate thermal properties of (Mg,Fe)CO3 using first-principles calculations. We show that nearly all thermal properties of ferromagnesite are drastically altered by iron spin crossover, including anomalous reduction of volume, anomalous softening of bulk modulus, and anomalous increases of thermal expansion, heat capacity, and Guneisen parameter. Remarkably, the anomaly of heat capacity remains prominent (up to 40%) at high temperature without smearing out, which suggests that iron spin crossover may significantly affect the thermal properties of subducting slabs and the Earth's deep carbon cycle.

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