Open AccessStudy of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
Author(s) -
И. А. Федоров,
Chương V. Nguyen,
Alexander Prosekov
Publication year - 2020
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.0c05152
Subject(s) - van der waals force , isotropy , compressibility , anisotropy , density functional theory , materials science , thermodynamics , van der waals radius , work (physics) , pentaerythritol , computational chemistry , physics , chemistry , molecule , quantum mechanics , composite material , fire retardant
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.