The invention discloses a carbon-based
nitrogen-rich
energetic material crystal structure design method based on functional group
assembly under
high pressure. The method comprises the following steps: (1) carrying out structural
assembly on a CN4 functional group unit and an N2
structural unit; (2) structure optimization is carried out under
high pressure, and the structure with the lowest energy under each component is reserved; (3) calculating formation energy to obtain a convex
hull graph under
high pressure; (4) high-pressure stability evaluation: eliminating unstable structures, and performing high-pressure synthesis
route evaluation on stable structures; (5) obtaining a
structural phase under normal pressure; (6) performing normal-pressure
physical property evaluation, eliminating structures with poor normal-pressure stability, and performing performance evaluation on structures with good stability; (7) performance evaluation: eliminating structures with poor performance; and (8) obtaining a structure with good performance, namely obtaining the target carbon-based
nitrogen-rich
energetic material. According to the method, the problem that a
stable phase is difficult to find by searching a
crystal structure of the carbon-based
nitrogen-rich
energetic material is solved, the carbon-based nitrogen-rich energetic material of which the
mass density is higher than 2.5 g / cm < 3 > and the
energy density is higher than 7.2 kJ / g is obtained, and the
performance limit of the known carbon-based nitrogen-rich energetic material is broken through.