The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur–hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the discovery of high-pressure phases in systems immiscible under ambient conditions poses an additional materials design challenge. We performed an extensive multi component ab initio structural search in the immiscible Fe–Bi system at high pressure and report on the surprising discovery of two stable compounds at pressures above ≈36 GPa, FeBi2 and FeBi3. According to our predictions, FeBi2 is a metal at the border of magnetism with a conventional electron–phonon mediated superconducting transition temperature of T c = 1.3 K at 40 GPa.
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机译：高压实验中材料的合成最近引起了越来越多的关注，特别是自从发现硫氢和其他富氢系统中打破超导温度的记录以来，就引起了人们的关注。通常，高压实验中的初始前体包含已知在环境条件下会形成化合物的组成元素，但是，在环境条件下不混溶的系统中发现高压相会带来额外的材料设计挑战。我们在不互溶的Fe-Bi系统中在高压下进行了广泛的多组分从头开始的结构搜索，并报道了在高于约36 GPa的压力下发现的两个稳定化合物FeBi2和FeBi3的惊人发现。根据我们的预测，FeBi2是一种处于磁性边界的金属，在40 GPa时，传统的电子-声子介导的超导转变温度T c = 1.3K。
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