High-energy materials that can be classified as “insensitive” are of great interest in defense applications due to their safer handling and storage capabilities. Numerous insensitive explosives have been developed over the years, such as 1,1-diamino-2,2-dinitroethene (FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), but the chemical origins of their explosive characteristics are not always clear. In this study, solid-state density functional theory has been applied to several crystalline explosives with varying sensitivities, including FOX-7, TATB, 1,3-diamino-2,4,6-trinitrobenzene (DATB), and 2,4,6-trinitroaniline (TNA), to better correlate atomic details with macroscopic behavior. The compounds were ranked in terms of calculated conformational strain, cohesive binding, and bulk elasticity to help describe the possible molecular and crystalline characteristics behind the observed relative sensitivities of each material. The simulation results show that there is a trend linking cohesive energies and the specific elastic tensor parameters of the crystallographic unit cells, with explosive sensitivities reported in the literature. This correlation can be used to help predict and guide the synthesis of new, effective, and safely insensitive high-energy materials.

Solid-state theoretical investigation of elasticity in insensitive explosives

254th National Meeting (2017)

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