Predicting the performance of future energetic materials from first principles is a difficult challenge. In this work we present an extensive computational study of tris(tetrazolyl)amine, a promising energetic material, employing the PBE-D density functional for solid state calculations. Two stable crystalline structures of tris(tertrazolyl)amine were located belonging to P1 and P21 space groups. The crystal structures obtained reveal that solid tris(tertrazolyl)amine is organized in layers with a very small interlayer spacing, due to p stacking, as well as significant inter and intra-molecular hydrogen bonding which suggest insensitivity towards initiation. In addition, the crystal structures obtained are used to calculate the detonation velocity and pressure of the two phases. The results indicate high performance for both phases, especially the P21 phase. This suggests that tris(tertrazolyl)amine is a promising future energetic material which exhibits a good balance between high performance and insensitivity.

First principles prediction of an insensitive high energy density material

247th National Meeting (2014)

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