Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations

The response of the energetic molecular crystal cyclotrimethylene trinitramine (RDX) to the propagation of planar shock waves normal to (100) has been studied using large-scale molecular dynamics simulations that employ an accurate and transferable nonreactive potential. The propagation of the shock waves was simulated using nonequilibrium molecular dynamics. Shear bands were nucleated during shocks with a particle velocity of 1.0 km s(-1) and corresponding Rankine-Hugoniot shock pressure of 9.7 GPa. These defects propagate into the compressed material at 45 degrees to [100] in the [010] zone. The shear bands evolve slowly compared to the time scales routinely accessible to nonequilibrium molecular dynamics toward a liquidlike state as a result of viscous heating. A recently developed shock-front absorbing boundary condition [A. V. Bolesta , Phys. Rev. B 76, 224108 (2007)] was applied to the simulation cells at the moment of maximum compression to sustain the shock-compressed state. Molecular dynamics simulations were then employed to study the temporal and structural evolution of the shock-induced shear bands toward a steady-fluctuating state. Owing to the intense, viscous flow-driven heating within the shear bands, these defects can be considered to be homogeneously nucleated hot spots.