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.