论文标题
部分可观测时空混沌系统的无模型预测
Predicted superconductivity and superionic state in the electride Li$_5$N under high pressure
论文作者
论文摘要
最近，由于其多功能性能是超导，催化，绝缘和电极材料，因此引起了越来越多的注意力，具有提供其他性能并具有新颖的物理状态的潜力。这项工作发现，李$ _5 $ n作为电气，同时具有四个新颖的物理状态：电气状态，超协调状态，超导状态和超电子状态。通过使用晶体结构搜索算法在150-350 GPA处获得LI-N系统的高压相图，我们发现Li $ _5 $ N可以作为P6/MMM结构保持稳定，并且具有14倍的超高配位数，并通过糟糕的电荷和电子定位功能分析进行了验证。在广告上，我们发现其超导过渡温度随着压力的增加而连续降低，这与大多数高压超导材料的行为相反。在150 GPA处的所有已知电气区中，其超导过渡温度达到最高（TC = 48.97 K）。此外，李$ _5 $ n在3000 K处表现出超级离子状态，其中n原子的作用像固体，而某些Li原子像液体一样流动。通过使用深度学习潜在的分子动力学模拟，在宏观水平上进一步验证了上述结果。
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states. This work uncovers that Li$_5$N as an electride possess four novel physical states simultaneously: electride state, super-coordinated state, superconducting state, and superionic state. By obtaining high-pressure phase diagrams of the Li-N system at 150-350 GPa using a crystal structure search algorithm, we find that Li$_5$N can remain stable as P6/mmm structure and has a 14-fold super-coordination number, as verified by Bader charge and electron localization function analysis. Aditionally, we find that its superconducting transition temperature decreases continuously with increasing pressure, contrary to the behavior of most high-pressure superconducting materials. Its superconducting transition temperature reaches the highest among all known electride at 150 GPa (Tc = 48.97 K). Besides, Li$_5$N exhibits the superionic state at 3000 K, in which N atoms act like solid, while some Li atoms flow like liquid. The above results are further verified at a macroscopic level by using deep learning potential molecular dynamics simulations.
