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Updated: Feb 13, 2026

Research and Development of High-performance Explosives
Published on: February 20, 2016
Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives
1RAFAEL Ltd., P.O. Box 2250, Haifa 3102102, Israel.
Abstract:
Impact sensitivities of various crystalline explosives were predicted by means of plane wave-density functional theory calculations. Crystal structures and complete vibrational spectra of TATB, PETN, FOX7, TEX, 14DNI, and β-HMX molecular crystals were calculated. A correlation between the phonon-vibron coupling (which is proportionally related to the energy transfer rate between the phonon manifold and the intramolecular vibrational modes) and impact sensitivities of secondary explosives was found. We propose a method, based on ab initio calculations, for the evaluation of impact sensitivities, which consequently can assist in screening candidates for chemical synthesis of high energetic materials.
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