First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,4-triazole, 1-(4-Nitro- 1H-pyrazol- 3-yl)- 1H-tetrazole and ammonium dinitroguanidine

Context

This study investigates the structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro-1H-imidazole, 5-amino-3,4-dinitro-1H-pyrazole, 1,1'-dinitro-3,3'-azo-1,2,4-triazole, 1-(4-Nitro-1H-pyrazol-3-yl)-1H-tetrazole and ammonium dinitroguanidine. The calculated structural parameters are in good agreement with the experimental values, indicating that the adopted calculation method and model are reasonable. Based on the obtained elastic constants, the Voigt-Reuss-Hill method is used to calculate the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio for six energetic materials. Furthermore, the electronic properties are given and discussed.

Methods

All calculations in this study were performed using the CASTEP code. In the calculation, the Perdew-Burke-Ernzerhof (PBE) function in the framework of the generalized gradient approximation (GGA) was used as the exchange–correlation functional. Additionally, the Grimme dispersion correction method was utilized to address the weak intermoleculer interaction.