Abstract
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 a 0 and c 0, the symmetry-preserving elastic constants ( C 11 + C 12), C 33, and C 13, the bulk modulus B, and the linear moduli B a and B c. 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%.
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