Trends of the macroscopic behaviors of energetic compounds: insights from first-principles calculations

Abstract

Studies on the relationship between the microscopic properties and macroscopic behaviors of energetic compounds may provide clues for the synthesis and assessment of novel high energy density materials.

Exoergic pathways triggered by O/H radicals in different metallic carbohydrazide perchlorates (M2+= Mn2+, Fe2+, Co2+, Ni2+, Zn2+and Cd2+)

“…All the central metals are octahedrally coordinated by the three CHZ ligands. The high-spin structures for [Mn(CHZ) 3 ] 2+ , [Fe(CHZ) 3 ] 2+ and [Co(CHZ) 3 ] 2+ are more stable than the corresponding low-spin structures under the level of M062X/def2tzvp, which is consistent with the results of the six crystalline MCPs reported previously, 23 indicating that CHZ is a weak field ligand in the coordination.…”

“…Zhang et al have reported the decomposition temperature, impact sensitivities and friction sensitivities of the six classic MCPs (M 2+ = Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Zn 2+ and Cd 2+ ) based on their explosions. 23 We have summarized these in Table 1.…”

“…Previously reported experimental data of the impact sensitivities, friction sensitivities and decomposition temperatures of six MCPs 23. …”

Decomposition mechanism on different surfaces of copper azide

“…However, this theoretical model is only suitable for crystal structures with no phase change and linear behavior of band gap compressibility. Recently, Sun et al proposed that the combination of crystal properties (such as lattice energy, bulk modulus) and local bond information may better describe the sensitivity trend of some energetic compounds [15]. But, establishment of a uniform model to evaluate the sensitivity of explosives is still challenging, considering the diversity of ignition method for various primary explosives.…”