叠氮钾中压力诱导的 N6 平面环。
Pressure-induced planar N6 rings in potassium azide.
机构信息
Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, and Department of Physics, University of Science and Technology of China, Hefei 230031, China.
1] Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, and Department of Physics, University of Science and Technology of China, Hefei 230031, China [2] Beijing Computational Science Research Center, Beijing 100084, China [3] Kavli Institute for Theoretical Physics China, CAS, Beijing 100190, China.
出版信息
Sci Rep. 2014 Mar 12;4:4358. doi: 10.1038/srep04358.
The first-principles method and the evolutionary algorithm are used to identify stable high pressure phases of potassium azide (KN3). It has been verified that the stable phase with space group I4/mcm below 22 GPa, which is consistent with the experimental result, will transform into the C2/m phase with pressure increasing. These two phases are insulator with N(-)(3) anions. A metallic phase with P6/mmm symmetry is preferred above 40 GPa, and the N atoms in this structure form six-membered rings which are important for understanding the pressure effect on N(-)(3) anions and phase transitions of KN3. Above the studied pressure (100 GPa), a polymerization of N6 rings may be obtained as the result of the increasing compactness.
运用第一性原理方法和演化算法来确定叠氮化钾（KN3）的稳定高压相。验证了在 22 GPa 以下，具有空间群 I4/mcm 的稳定相将随着压力的增加而转变为 C2/m 相。这两个相都是 N(-)(3)阴离子的绝缘体。在 40 GPa 以上，具有 P6/mmm 对称的金属相更占优势，而在这个结构中的 N 原子形成六元环，这对于理解 N(-)(3)阴离子的压力效应和 KN3 的相转变非常重要。在研究的压力（100 GPa）以上，由于越来越紧凑，N6 环的聚合可能会得到。
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