Theoretical Study of the Phonon Scattering Probabilities and Thermodynamic Properties for Vacancy in Explosive

Abstract Based on density functional theory and Green's function method, we calculate the phonon states and phonon scattering probabilities of vacancy in β ‐octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine. Two local vibrational states and twenty four scattered phonon states for vacancy are obtained. We find that the possible decomposition mechanism near the vacancy is denitrification and hydrogen transfer, and the scattered phonon states consist of four types: ring torsion, N‐NO 2 stretch, CH 2 wagging and CH bond stretch. A set of vacancy properties are calculated, including the free energy, heat capacity, scattering cross section and thermal conductive tensor. The phonon lifetime and thermal conductive coefficients are inverse proportional to the vacancy density in material.