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Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method

  • Gui-Yun HangEmail author
  • Wen-Li Yu
  • Tao Wang
  • Jin-Tao Wang
Regular Article
  • 16 Downloads

Abstract

To investigate the influences of adulteration crystal defect on properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), the primitive crystal model and defective crystal models of HMX with different adulteration ratios (crystal defect ratios) of hexahydro-1,3,5-trinitro-1,3,5-triazine molecules were established. The structures were optimized, and the sensitivity, detonation performance, and mechanical properties of crystal models were predicted through molecular dynamics method. The trigger bond length distribution, interaction energy of trigger bond, cohesive energy density, detonation parameters, and mechanical properties of each crystal model were calculated and compared. The results show that compared with the “perfect” model, the trigger bond length of defective models is increased by 0.33–5.94%, while the interaction energy of trigger bond is decreased by 0.94–13.01%, and cohesive energy density is decreased by 0.82–9.91%, indicating that sensitivity is increased and safety is worsened. The density, detonation velocity, detonation pressure, and detonation heat of defective models are decreased by 0.21–5.87%, 0.17–4.52%, 0.44–11.64%, and 0.15–1.84%, respectively, meaning that the power and energetic performance are weakened. Owing to the influence of adulteration crystal defect, tensile modulus, bulk modulus, and shear modulus are decreased by 0.421–4.930 GPa, 0.194–2.777 GPa, and 0.181–2.042 GPa, respectively, while Cauchy pressure is increased by 0.072–1.373 GPa, illustrating that the rigidity and stiffness of defective HMX crystals are lessened, while the ductility is improved.

Keywords

Crystal defect Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) Sensitivity Detonation performance Mechanical properties Molecular dynamics 

Notes

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Gui-Yun Hang
    • 1
    Email author
  • Wen-Li Yu
    • 1
  • Tao Wang
    • 1
  • Jin-Tao Wang
    • 1
  1. 1.Xi’an Research Institute of High-TechXi’anPeople’s Republic of China

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