Abstract: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 pres… Show more
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