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

摘要: 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 graphitic-like packing structure with stacked single-molecule-thick layers, using the reverse non-equilibrium molecular dynamics method an established TATB force field. Thermal conduction in is predicted to be substantially higher more than other related organic explosives, along directions nominally plane layers at least 68% greater direction exactly perpendicular layers. Finite-size effects were assessed. found insensitive supercell length direction—a result commensurate estimated phonon mean free path, ∼6 A. A small decrease normal longer supercells likely due increased scattering as dynamic structural transitions crystal. containing vacancy defects also variation crystal density both linear anisotropic, introduction leading percentage reduction