非常规铁镁化合物在Terapascal压力
Unconventional iron-magnesium compounds at terapascal pressures
摘要：
镁在常压下是亲石元素，长期以来被认为与铁不混溶。Gao等人[1]最近的一项研究表明，压力将镁变成亲铁元素，并可以产生非常规的Fe-Mg化合物。在这里，我们扩展调查外行星的压力条件下使用自适应遗传算法为基础的可变组成结构预测方法。我们确定了几个Fe-Mg相高达3 TPa。我们的集群对齐分析表明，大多数预测的铁镁化合物更喜欢在四帕斯卡的压力BCC包装图案。本研究提供了一个更全面的结构数据库，以支持未来研究的高压结构行为的铁镁和三元，四元等。涉及这些元素的化合物。
英文摘要：
Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg compounds. Here, we extend the investigation to exoplanetary pressure conditions using an adaptive genetic algorithm-based variable-composition structural prediction approach. We identify several Fe-Mg phases up to 3 TPa. Our cluster alignment analysis reveals that most of the predicted Fe-Mg compounds prefer a BCC packing motif at terapascal pressures. This study provides a more comprehensive structure database to support future investigations of the high-pressure structural behavior of Fe-Mg and ternary, quaternary, etc. compounds involving these elements.
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