The polymerization of nitrogen in Li₂N₂ at high pressures.

ABSTRACT: The polymerization of nitrogen can be used as high energy density materials. The crystal structures of Li₂N₂ at high pressures are explored by using the first-principles method combined with evolutionary algorithm. The phase transitions Pmmm → Immm → Pnma → Cmcm-1 → I4₁/acd are predicted in the pressure range of 0-300 GPa. Enthalpy calculations reveal that the tetragonal phase I4₁/acd containing the spiral nitrogen chains is stable above 242 GPa, indicating that the polymerization of nitrogen is realized in Li₂N₂ under pressure.

SUBMITTER: Zhang J 

PROVIDER: S-EPMC6120935 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature