Pressure-induced phase transitions and mechanical properties of insensitive high explosive 1,1-diamino-2,2-dinitroethylene

Abstract The structural and mechanical properties of an insensitive high-explosive 1,1-diamino-2,2-dinitroethylene (FOX-7) polymorphs were studied using dispersion-corrected density functional theory calculations. The predicted lattice parameters of FOX-7 polymorphs agree well with the available single-crystal X-ray diffraction data. From our elastic modulus calculations, we found that the ε phase has the highest shear modulus G , Young’s modulus E , longitudinal speed C L , and shear speed C S , respectively. Moreover, both α and α ′ phase are brittle, ε phase is ductile nature. The results of Hirshfeld surfaces and fingerprint plots indicate that the α and α ′ phase possess similar molecular packing modes. Meanwhile, the ε phase is found to have the strongest π…π interactions because of the nearly planer molecules formed a planar layer in the crystal. The pressure effects on the α and α ′ phase presented an obvious anisotropy, a pressure-induced phase transition from phase α ′ ( P 2 1 / n ) to ε phase ( P 1) was studied. And we also analyze the influence of pressure on the electronic structure.