Predicting impact sensitivity of energetic materials: insights from energy transfer of carriers

The impact sensitivity to external stimuli is a critical parameter to evaluate and design high-performance energetic materials (EMs). Investigating factors that affect sensitivity and further revealing the sensitivity mechanism are still huge challenges. In the present study, a physical model is established to assess impact sensitivity of 16 energetic compounds based on the energy transfer of carriers using first-principles calculation. The results show that the empirical parameter ψ obtained by considering the band gap, the density of states, and the ability of electronic migration has a remarkable correlation with experimental drop energy E₅₀. This is in favor of the basic assumption that the energetic material would be less sensitive if the electrons transfer energies quickly to other molecules, making it harder to form a hot spot.