Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections

We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with the experimental data. Among the crystals studied in this work, FOX7 had the lowest compressibility value of 0.0034 GPa-1 and had the highest anisotropy. Crystalline pentaerythritol tetranitrate had almost isotropic mechanical properties. © 2020 The Authors. Published by American Chemical Society.