Modeling the anisotropic shock response of single-crystal RDX

Explosives initiate under impacts whose energy, if distributed homogeneously throughout the material, translates to temperature increases that are insufficient to drive the rapid chemistry observed. Heterogeneous thermomechanical interactions at the meso-scale (i.e. between single-crystal and macroscale) leads to the formation of localized hot spots. Direct numerical simulations of mesoscale response can contribute to our understanding of hot spots if they include the relevant deformation mechanisms that are essential to the nonlinear thermomechanical response of explosive molecular crystals. We have developed a single-crystal model for the finite deformation thermomechanical response of cyclotrimethylene trinitramine (RDX). Because of the low symmetry of RDX, a complete description of nonlinear thermoelasticity requires a careful decomposition of free energy into components that represent the pressure-volume-temperature (PVT) response and the coupling between isochoric deformation and both deviatoric and hydrostatic stresses. An equation-of-state (EOS) based on Debye theory that defines the PVT response was constructed using experimental data and density functional theory calculations. This EOS replicates the equilibrium states of phase transformation from alpha to gamma polymorphs observed in static high-pressure experiments. Lattice thermoelastic parameters defining the coupled isochoric free energy were obtained from molecular dynamics calculations and previous experimental data. Anisotropic crystal plasticity is modeled using Orowan's expression relating slip rate to dislocation density and velocity. Details of the theory will be presented followed by discussion of simulations of flyer plate impact experiments, including recent experiments diagnosed with in situ X-ray diffraction at the Advanced Photon Source. Impact conditions explored within the experimental effort have spanned shock pressures ranging from 1-10 GPa for several crystallographic orientations. Simulation results will be used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX, as well as, future directions to improve these models and quantitatively compare them to the average lattice response recorded with in situ X-ray diffraction.