Novel High Pressure Structures of Polymeric Nitrogen

Yanming Ma, Artem R. Oganov, Zhenwei Li, Yu Xie, Jani Kotakoski
2009 Physical Review Letters  
The search for the stable monatomic forms of solid nitrogen is of great importance in view of its potential application as a high-energy-density material. Based on the results of evolutionary structure searches, we proposed two high-pressure polymeric structures to be stable beyond the stability field of the synthesized cubic gauche structure-the layered Pba2 or Iba2 (188-320 GPa) and the helical tunnel P2 1 2 1 2 1 structure (>320 GPa). We rule out the low-temperature stability of the earlier
more » ... roposed black phosphorus structure. Stability fields of the newly predicted polymorphs are within the reach of current experimental techniques.
doi:10.1103/physrevlett.102.065501 pmid:19257600 fatcat:qaxgnvdi6bf33ewrcytqivlgcy