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 im-pact sensitivity of 16 energetic compounds based on the energy transfer of carriers using first-principles calculation. The results show that the empirical parameter ,/r obtained by considering the band gap, the density of states, and the ability of electronic migration has a remarkable correlation with experimen-tal drop energy E 50 . 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. (c) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Automated summary

The impact sensitivity to external stimuli is crucial for evaluating and designing high-performance energetic materials. Investigating the factors influencing sensitivity and uncovering the sensitivity mechanism remains a significant challenge. In this study, a physical model is established to assess the impact sensitivity of 16 energetic compounds based on the energy transfer of carriers using first-principles calculation. The results demonstrate a remarkable correlation between the empirical parameter ,/r, obtained by considering the band gap, density of states, and ability of electronic migration, and the experimental drop energy E50. This supports the basic assumption that the sensitivity of energetic materials decreases when electron transfer energies quickly dissipate to other molecules, making it difficult to form a hot spot.