Simulation of the chemical reactions of decomposition in ideal, defect-containing, and deformed crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is performed by means of density functional theory. It is shown that the shear strain deformation plays a crucial role in defining the sensitivity of explosive crystals to initiation and strongly depends on the interactions between the molecules and the crystalline lattice. Based on those calculations, we were able to reveal the important difference in the effects that shear strain has on the chemical properties of these two materials. By focusing on themolecular nature of the shear strain-induced chemistry, we found that the energetic barriers for DADNE decomposition decrease due to shear, whereas those for TATB are not affected by this deformation. This suggests that shear strain may play an important role in defining the sensitivity of hot spots.
- Decomposition chemistry
- Hot spots
- Shear strain
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)