Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping

The development of new energetic materials (EMs) is accompanied by significant hazards, prompting interest in their computational design. Before reliable in silico design strategies can be realized, however, approaches to understand and predict EM response to mechanical impact must be developed. We present here a fully ab initio model based on phonon up-pumping that successfully ranks the relative impact sensitivity of a series of organic EMs. The methodology depends only on the crystallographic unit cell and Brillouin zone center vibrational frequencies. We, therefore, expect this approach to become an integral tool in the large-scale screening of potential EMs.

Automated summary

The development of new energetic materials comes with significant hazards, prompting interest in their computational design. This study introduces a fully ab initio model based on phonon up-pumping, successfully ranking the relative impact sensitivity of a series of organic EMs. The methodology relies solely on crystallographic unit cell and Brillouin zone center vibrational frequencies, making it a potentially integral tool for large-scale screening of potential EMs.