Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals.

The anisotropic thermal conductivity was determined for initially defect-free and defective crystals of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a material that exhibits a graphitic-like packing structure with stacked single-molecule-thick layers, using the reverse non-equilibrium molecular dynamics method and an established TATB molecular dynamics force field. Thermal conduction in TATB is predicted to be substantially higher and more anisotropic than in other related organic molecular explosives, with conduction along directions nominally in the plane of the molecular layers at least 68% greater than conduction along the direction exactly perpendicular to the layers. Finite-size effects along the conduction directions were assessed. The conductivity along directions nominally in the plane of the molecular layers was found to be insensitive to the supercell length along the conduction direction-a result commensurate with the estimated phonon mean free path, ∼6 Å. A small decrease in the conductivity normal to the layers was found for longer supercells and is likely due to increased phonon scattering as a result of dynamic structural transitions in the crystal. The thermal conductivity of TATB crystals containing vacancy defects was also determined and the variation of conductivity with crystal density was found to be both linear and anisotropic, with the introduction of vacancy defects leading to a greater percentage reduction in conduction for the direction perpendicular to the molecular layers.