Molecular Dynamic Simulation and Density Functional Theory Insight into the Nitrogen Rich explosive 1,5-diaminotetrazole(DAT)

1,5-diaminotetrazole is of much interest to researchers because of the nitrogen-rich and insensitive properties. Molecular dynamic and density functional theory were used to study the properties of 1,5-diaminotetrazole. Molecular dynamic (MD) simulation was conducted for 1,5-diaminotetrazole using COMPASS force field with NVT ensemble. The results show that the lattice parameters changed a little before 500k, while rise suddenly at 503k indicating the phase transition taking place. The density functional theory study shows the change of density of states at higher pressure. The band gaps decrease with the increase of pressures. In the region of 0-45GPa, the band gaps decrease suddenly. Band gap changes a little in the region of 45-55GPa, showing the crystal structure is harf to be compressed. Hirshfeld surfaces were employed to analysis the intermolecular interactions in 1,5-diaminotetrazole, and the results show that H…N hydrogen bond was the dominant weak interaction. The calculations of dominant crystal facets of DAT showing that DAT possesses five dominant crystal facets: (100), (011), (002), (10-2) and (110).