Compressive Symbol: A New Way to Evaluate the High-Pressure Behaviors of Energetic Tetrazole Materials.

Energetic materials may transit to different phases or decompose directly under compression. Their reactivity in the explosions can be evaluated by their high-pressure induced behaviors, including polymorphism or phase transition. Here, we applied DFT methods to understand high-pressure behaviors of four typical tetrazole derivate crystals, including 5-aminotetrazole ( ATZ ), 1,5-aminotetrazole ( DAT ), 5-hydrazinotetrazole ( HTZ ), and 5-azidotetrazole ( ADT ), under the gradually increased pressure from ambient pressure to 200 GPa. In response to the extreme-high pressures, the performances are dominated by compressibility of crystals, reflected by compressive symbols on the basis of the molecular orientation in crystals. The crystal with weak compressibility (large symbol) generally dissociates, triggered by cleavage of weak bonds. However, the crystal with low compressive symbol is generally corresponding to a pressure-induced structural transformation or phase transition.