High pressure structural behaviour of 5,5'-bitetrazole-1,1'-diolate based energetic materials: a comparative study from first principles calculations.

ABSTRACT: Pressure on the scale of gigapascals can cause incredible variations in the physicochemical and detonation characteristics of energetic materials. As a continuation of our earlier work (B. Moses Abraham, et al., Phys. Chem. Chem. Phys., 2018, 20, 29693-29707), here we report the high pressure structural and vibrational properties of 5,5'-bitetrazole-1,1'-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations. Remarkably, these energetic materials exhibit anisotropic behavior along three crystallographic directions with progressing pressure; especially, the maximum and minimum reduction in volume is observed for HA-BTO and TKX-50, respectively. The large bulk modulus of TKX-50 (28.64) indicates its hard nature when com

SUBMITTER: Moses Abraham B 

PROVIDER: S-EPMC9055204 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature