Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure

The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical bond breaking position of chemical bonds to give the bond breaking temperature of each chemical bond of insensitive high-energy energetic materials, 1,1-diamino-2,2-dinitroethylene (α-FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), at 0 and 30 GPa. The calculation results show that the bond breaking sequence of α-FOX-7 and TATB in the selected pressure range is N-H, N-O, C-NO₂, and C-NH₂. At the same time, the difference in the sensitivity between α-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature.