Impact Behavior in T-carbon Nanostructures: A Molecular Dynamics Study

The mechanisms governing the impact resistance of T-carbon nanostructures remain inadequately understood. This study employs molecular dynamics simulations to systematically investigate the effects of impact speed and temperature on the impact resistance of T-carbon nanostructures. Analysis of atomic coordination numbers reveals that the T-carbon undergoes a phase transition from sp 3 to sp 2 hybridization under impact loading. This structural transformation results in a deformed nanostructure with a high proportion of sp 2 bonds, which imparts exceptional resistance to impact loading along the [100], [110] and [111] crystallographic orientations. The results further show that increasing impact speed and temperature promotes a higher proportion of sp 2 hybridization, which is intrinsically linked to the fracture behavior of the tetrahedral units in T-carbon nanostructures. Additionally, at high temperatures, the tetrahedral structure becomes loose and the tetrahedrons are easily broken when the inter-tetrahedron bond angles are slightly deformed, which promotes phase transition. These findings provide valuable insights and a strategic framework for designing next-generation carbon-based materials with superior impact resistance.