First principles prediction of an insensitive high energy density material

Area of Science:

• Computational chemistry
• Materials science
• Energetic materials

Background:

• Development of novel energetic materials is crucial for advanced applications.
• Balancing high performance with insensitivity remains a key challenge in explosive design.

Purpose of the Study:

• To computationally investigate tris(tetrazolyl)amine as a potential high-performance, insensitive explosive.
• To determine stable crystalline structures and predict energetic properties.

Main Methods:

• Density functional theory (DFT) calculations using PBE with dispersion correction for solid-state.
• Higher-level ab initio methods (B3LYP, MP2) for gas-phase calculations.
• Analysis of crystal structures, including π stacking and hydrogen bonding.

Main Results:

• Identified two stable crystalline structures (P1 and P21 space groups) for tris(tetrazolyl)amine.
• Calculated detonation properties indicate high performance, particularly for the P21 phase.
• Observed small interlayer spacing and significant hydrogen bonding suggest enhanced stability.

Conclusions:

• Tris(tetrazolyl)amine exhibits promising characteristics for a new explosive material.
• The compound offers a favorable balance between high energy output and reduced sensitivity.
• Computational insights guide the design of safer, more effective energetic materials.