Monitoring the Micro-Structural Evolution Mechanism of Next-Generation Ultra-High-Energy All-Nitrogen Materials: A Molecular Dynamic Study.

Micro-structural evolution mechanisms of next-generation ultra-high-energy all-nitrogen materials under the extreme conditions of high temperature coupled with high pressure were revealed by state-of-the-art ab initio molecular dynamics studies based on highest-nitrogen-content energetic material 2,2'-azobis(5-azidotetrazole). The results indicate that there are three primary initial uni-molecular decomposition pathways, namely, tetrazole ring opening, azido group elimination, and the breaking of the N-N bond between the azo group and azidotetrazole. In complicated global decomposition reactions, there exists the formation of nitrogen-rich clusters and all-nitrogen species. Lowering the temperature or increasing the pressure is conducive to increasing the N content in the nitrogen-rich cluster and widening the time distribution for the cluster. Abundant all-nitrogen species N 4 , N 5 , N 6 , N 7 , N 8 , N 9 , N 10 , and N 13 were formed, and their detailed evolutionary process and construction mechanisms were enunciated. We innovatively constructed a series of next-generation ultra-high-energy all-nitrogen materials, which are expected to realize the controllable construction of next-generation ultra-high-energy all-nitrogen materials under extreme conditions.