太帕斯卡压力下钠的金属二十面体相
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
摘要：
碱金属在高压下表现出意想不到的结构和电子行为。金属钠（Na）压缩到200 GPa导致具有双六方hP4结构的宽带隙绝缘体的稳定性。后hP4结构仍然未被探索，但它们对于解决Na还原为金属的压力问题很重要。在这里，我们报告的重入金属丰度的钠在非常高的压力为15.5兆帕斯卡（TPa），预测使用第一性原理结构搜索模拟。因此，Na在0.2-15.5 TPa的大压力范围内是绝缘的。Na在117-125 GPa的压力下具有oP 8结构，在1.75-15.5 TPa的压力下具有同样的oP 8结构。金属化的Na发生在形成一个稳定的和惊人的体心立方cI 24四面体结构组成的Na 12二十面体，每个住房在其中心约一个电子，这是不与任何Na离子。
英文摘要：
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4 structures remain unexplored, but they are important for addressing the question of the pressure at which Na reverts to a metal. Here we report the reentrant metallicity of Na at the very high pressure of 15.5 terapascal (TPa), predicted using first-principles structure searching simulations. Na is therefore insulating over the large pressure range of 0.2-15.5 TPa. Unusually, Na adopts an oP8 structure at pressures of 117-125 GPa, and the same oP8 structure at 1.75-15.5 TPa. Metallization of Na occurs on formation of a stable and striking body-centered cubic cI24 electride structure consisting of Na12 icosahedra, each housing at its center about one electron which is not associated with any Na ions.
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