Unconventional iron-magnesium compounds at terapascal pressures,Physical Review B

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Unconventional iron-magnesium compounds at terapascal pressures
Physical Review B ( IF 3.2 ) Pub Date : 2021-10-26 , DOI: 10.1103/physrevb.104.144109
Yimei Fang ₁ , Yang Sun ₂ , Renhai Wang _{3,

4} , Feng Zheng ₁ , Shunqing Wu ₁ , Cai-Zhuang Wang ₄ , Renata M. Wentzcovitch _{2,

5,

6} , Kai-Ming Ho ₄

Affiliation

Being a lithophile element at ambient pressure, magnesium has been long believed to be immiscible with iron. Authors of a recent study showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg compounds [Gao et al., New J. Chem. 43, 17403 (2019)]. 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 at 0 K. Our cluster alignment analysis reveals that most of the predicted Fe-Mg compounds prefer a body-centered cubic packing motif at terapascal pressures. In this paper, we provide 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.

中文翻译：

太帕斯压力下的非常规铁镁化合物

作为环境压力下的亲石元素，长期以来一直认为镁与铁不混溶。最近一项研究的作者表明，压力将镁转化为亲铁元素，并可以产生非常规的 Fe-Mg 化合物 [Gao et al. ，新 J. 化学。 43, 17403 (2019)]。在这里，我们使用基于自适应遗传算法的可变成分结构预测方法将调查扩展到系外行星压力条件。我们在 0 K 下确定了几个高达 3 TPa 的 Fe-Mg 相。我们的簇对齐分析表明，大多数预测的 Fe-Mg 化合物在太帕斯卡压力下更喜欢体心立方堆积基序。在本文中，我们提供了一个更全面的结构数据库，以支持未来对 Fe-Mg 和涉及这些元素的三元、四元等化合物的高压结构行为的研究。

更新日期：2021-10-26

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