High pressure-induced performance tuning for highly energetic and extremely sensitive 2,2′-Azobis(5-azidotetrazole) with the highest nitrogen content of over 90 %

Abstract

The effect of high pressure on highly energetic and extremely sensitive nitrogen-rich energetic crystal 2,2′-azobis (5-azidotetrazole) with the highest nitrogen content of over 90 % was conducted by a first-principles study. The results show that high pressure could induce the performance tuning. Across the pressure range, high pressure can broaden band gap by 0.001–0.116 eV, enhance intermolecular interactions, strengthen blue shift by 53–112 cm⁻¹, and improve mechanical properties of elastic modulus by 6–78 GPa. Our work reveals that high pressure could effectively induce performance tuning of high-energy high-sensitivity nitrogen-rich crystal, which provides basic understandings in the development of high-energy low-sensitivity materials.