The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation

In energetic materials, the localization of energy into “hotspots” is known to dictate initiation chemical reactions and detonation. Recent all-atom simulations have shown that more localized as internal potential (PE) than can be inferred from kinetic (KE) alone. The mechanisms associated with pore collapse hotspot formation are depend on geometry dynamic material response such plasticity. Therefore, we use molecular dynamics (MD) characterize shock-induced subsequent hotspots in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a highly anisotropic crystal, for various defect shapes, shock strengths, crystallographic orientations. We find PE consistently larger KE cases significant plastic deformation. An analysis MD trajectories reveals underlying molecular- crystal-level processes govern effect orientation shape localization. regions highest relate areas maximum deformation, while maximized at point impact. Comparisons against octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) reveal less TATB, which could contributing factor latter’s insensitivity.