Periodic Hartree–Fock study of the elasticity of pentaerythritol tetranitrate

We present a study of the pentaerythritol tetranitrate energetic material by means of the ab initio all-electron periodic Hartree–Fock quantum mechanical method with the STO-3G basis set. Our calculations yield the equilibrium lattice vectors a0 and c0, the symmetry-preserving elastic constants (C11 + C12), C33, and C13, the bulk modulus B, and the linear moduli Ba and Bc. With regards to experiment, the average deviation of the calculated lattice vectors is 1% and that of the calculated elastic constants and moduli is 7.4%. In particular, the calculated bulk modulus 9.38 GPa agrees with experiment within 4.8%.