The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon

The structure and properties of nano-carbon materials formed in explosives detonation are always a challenge, not only for the designing manufacturing these but also clearly understanding performance explosives. Herein, we study dynamic evolution process condensed-phase carbon involved 2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) using quantum-based molecular dynamics method. Various structures such as, graphene-like, diamond-like, “diaphite”, obtained under different pressures. transition from C sp2- to sp3-hybrid, driven by conversion hexatomic non-hexatomic ring, is detected high pressure. A tightly bound nucleation mechanism diamond-like dominated graphene-like layer uncovered. readily constructed at early stage, which would connect with surrounding atoms or fragments form tetrahedral structure, fraction sp3-hybridized carbon. After that, deformed layers further coalesce each other bonding between within five-member nucleus. complex “diaphite” configuration during nucleation, illustrates that growth nano-diamond accompany intergrowth layers.