Abstract
Quantum-mechanical calculations based on density functional theory are used to study the shock response of the polymeric cubic gauche phase of nitrogen (cg-N), proposed as an alternative energetic ingredient to those used in conventional explosive formulations. The shocked polymeric nitrogen undergoes multiple complex phase transformations and spontaneously forms defects. The occurrence of these dynamic phenomena absorbs the shock energy which subsequently slows the compression wave. Additionally, no reaction occurs immediately behind the shock front; rather reactions result from the unraveling of the material at the free edge of the filament opposite to shock propagation. As the material unravels, numerous polyatomic transients are formed, including five-membered rings and polymeric chains, which subsequently undergo secondary reactions to form the final diatomic products. The speed at which these reactions propagate through the material is much slower than the sound speed, and combined with the slowing compression wave, indicates that the material may not detonate under these conditions.
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