First-Principles Calculation of Impact Sensitivity of Energetic Materials Based on Energy Transfer Rate

Studying the impact sensitivity of energetic materials at the computational level is of great help to their transportation, synthesis and storage. In this paper, the relationship between energy transfer rate and impact sensitivity is explored based on first-principles calculations. Fifteen materials are selected for phonon performance calculation, and the range of phonon bath is determined based on the definition of frequency band gap. We use a new sensitivity index (Ψ) to represent the energy transfer rate. The results show that there is a good linear relationship between the index and the experimental h₅₀, and the correlation coefficient R² ≈ 0.89. The smaller the Ψ is, the more sensitive the compound is. In addition, we find that the band gap value of the vibration mode and the total up-pumped density can qualitatively explain whether the energetic materials are sensitive, but they cannot be accurately sorted. This is because the factors affecting the sensitivity of the compound are very complex and cannot be predicted by a single indicator.