Electronic Structure of Solid 1,3,5-triamino-2,4,6-trinitrobenzene Under Uniaxial Compression: On the Possible Role of Pressure Induced Metallization in Energetic Materials

C. J. Wu, L. H. Yang, L. E. Fried, J. Quenneville, and T. J. Martinez

The electronic structure of the energetic crystalline solid TATB (1,3,5-triamino-2,4,6-trinitrobenzene) has been studied as a function of uniaxial compression, in order to examine the insulator-to-metal transition. Both ab initio density functional theory (DFT) and configuration interaction (CI) methods have been used to determine band gaps. Band gap closure is found to begin near 47% uniaxial strain. A lower bound for the metallization pressure was predicted at 120 GPa, far above the detonation pressure of TATB. Therefore, we conclude that electronic excitation is not involved in the initial stages of
detonation for crystalline TATB.