Stress-Sharing Mechanisms Governing Weak Shock Response in TATB Nanoparticles: Nanosphere versus Nanocube

Controlling the shape of the nanoparticles offers a powerful means of tuning their properties. However, the mapping between the structural morphology and shock behavior in energetic materials remains poorly understood. By molecular dynamics simulations of stacked spherical and cubic TATB nanoparticles, we demonstrate that the spherical model develops multilayer ring configuration via large-scale bending deformation, while the cubic model retains planar structure. This multilayer ring configuration attenuates shockwaves due to hydrogen-bonding-network-mediated intralayer stress-sharing and gradual interlayer mechanical dissipation. Simultaneously, the spherical model generates larger voids that promote hot spot formation under shock loading. Annealing to eliminate voids expands structural defects, while disrupting the ring configuration, resulting in increased sensitivity. The results could inform the structural design of TATB nanoparticles and suggest potential applicability to other materials with anisotropic force networks.