Bond lengths and angles in pentaerythritol tetranitrate

Trotter, J.

doi:10.1107/s0365110x6300178x

Cited by 74 publications

(60 citation statements)

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“…The structure of PETN-I at zero pressure was calculated, and the unit cell parameters were compared with the data refined by Trotter 13 from the experiments of Booth and Llewellyn, 12 see Table I. The percent error between our calculations of equilibrium lattice constants and experiment is about 2% to 3%.…”

Section: Equilibrium Properties and Hydrostatic Eosmentioning

confidence: 99%

“…The crystal structure of PETN was studied experimentally via x-ray diffraction by Booth and Llewellyn, 12 whose data were later revised by Trotter. 13 A tetragonal lattice with space-group symmetry P42 1 c was determined, with two C͑CH 2 ONO 2 ͒ 4 molecules ͑58 atoms͒ per unit cell. 12 Importantly, it was noted that weak van der Waals forces play a vital role in the intermolecular interactions.…”

Section: Introductionmentioning

confidence: 99%

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First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

et al. 2008

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First-principles density functional theory ͑DFT͒ calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate ͑PETN-I͒, a crystalline energetic material. The isotropic equation of state ͑EOS͒ for hydrostatic compression has been extended to include uniaxial compressions in the ͗100͘, ͗010͘, ͗001͘, ͗110͘, ͗101͘, ͗011͘, and ͗111͘ crystallographic directions up to a compression ratio of V / V 0 = 0.70. DFT predicts equilibrium properties such as lattice parameters and elastic constants, as well as the hydrostatic EOS, in agreement with available experimental data. Our results show a substantial anisotropy of various properties of PETN-I upon uniaxial compression. To characterize the anisotropic traits of PETN, different physical properties of the uniaxially compressed crystal such as the energy per atom, band gap, and stress tensor have been evaluated as a function of compression ratio. The maximum shear stresses were calculated and examined for a correlation with the anisotropy in shock-initiation sensitivity.

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Section: Equilibrium Properties and Hydrostatic Eosmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

et al. 2008

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show abstract

“…In the sum over ij bond, the 46 observed interatomic distances, Ltj, that determine bond lengths and angles (angles are determined by next-nearest atom distances) in the structure were assumed to have the lengths found by Trotter (1963) in PETN I except that the central carbon was assumed to be tetrahedrally bonded and the hydrogen atoms were placed in appropriate positions 1.05 A from the other carbon atoms. The wij (= 1/a2i) terms were calculated from assumed stan-…”

Section: Structure Solution and Refinementmentioning

confidence: 99%

“…PETN I (Trotter, 1963) Input to least-sq uares calculations C(1)-C (2) 1.537 The PETN I structure was also refined with the limited intensity data sets from Fig. l(b) and (d) using equivalent constraints as a check of the method.…”

Section: Lengths (•) and Angles (O) In Petnmentioning

confidence: 99%