Tetraazido pentaerythritol(TAPE)is a candidate of energetic azido plasticizers with low glass transition temperature and high nitrogen content.A detailed theoretical investigation was carried out using the B3LYP method of density functional theory and the Dreiding force field of molecular mechanics method.The bond dissociation energies of several possible trigger bonds were calculated.Results show that the thermal decomposition of TAPE starts from the rupture of the N=N bond,which completes via the H transfer to the-N3 group to release N2(Figure 1).The required activation energy of the pyrolysis process is about 163 kJ.mol-1.The crystal structure of TAPE is most likely to belong to the C2/c symmetry.The predicted density,detonation velocity,detonation pressure,and specific impulse(1.45 g.cm-3,7.44 km.s-1,21.44 GPa,and 252.73 s,respectively)are all larger than those of an azido plasticizer with practical applications,1,5-diazido-3-nitrazapentane(DIANP,1.43 g.cm-3,7.03 km.s-1,18.91 GPa,and 195.97 s).This paper provides a wealth of information for TAPE and this theoretical work would be helpful for further studies on energetic azido compounds.