Molecular dynamics simulations were used to study the mechanisms of shock-induced inelastic deformation in oriented single crystals of the energetic material pentaerythritol tetranitrate (PETN). Supported planar shock waves with Rankine–Hugoniot shock pressures PR–H ∼ 9 GPa were propagated along two different crystal directions: one that is sensitive to initiation ([001]) and another that is relatively insensitive to initiation ([100]). Qualitatively, it was observed that for the sensitive orientation only elastic compression occurred, leading to the propagation of a single wave through the material, whereas for the insensitive direction elastic compression at and immediately behind the shock front was followed by inelastic deformation, leading to a two-wave structure in which the sharp elastic front moves through the crystal at a higher speed than the broader plastic wave. The detailed responses were characterized by calculating several structural and thermal properties including: relative center-of-mass...
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