CHINESE JOURNAL OF ENERGETIC MATERIALS
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Molecular Dynamics Simulation on the Effects of Vacancy Defects on the Sensitivity, Mechanical Properties and Detonation Performance of TKX-50
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1.National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing 210094, China;2.Xi''an modern chemistry research institute, Xi''an 710065, China;3.School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

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    Abstract:

    Molecular dynamics simulations were used to investigate the effects of a series of vacancy defect concentrations (0%, 1.56%, 6.25% and 12.5%) on the sensitivities, mechanical properties and bursting properties of dihydroxylammonium 5,5"-bistetrazole-1,1"-diolate (TKX-50). Firstly, perfect crystal model and vacancy defect models were first constructed, and the correctness and validity of the Dreiding force field used in the study were verified. Then the models were geometrically optimized and molecular dynamics simulated, and the trajectory files to reach thermodynamic equilibrium were statistically and analytically analyzed. It was found that vacancy defects lead to decreases in the cohesion energy density and in the number of total hydrogen bonds of TKX-50, indicating that TKX-50 containing vacancy defects has increased susceptibility and decreased safety. And with the increase of vacancy defects, the number of hydrogen bonds between hydroxylamine cations remains almost constant, and the number of hydrogen bonds whose hydrogen bond acceptor is oxygen atom on bitetrazolium anion is significantly reduced compared with other hydrogen bonds. Besides, the vacancy defects reduce the bulk modulus (K), elastic modulus (E), and shear modulus (G) of TKX-50 by 1.530-4.122 GPa, 3.066-10.652 GPa, 1.216-4.202 GPa, respectively. It indicates that the stiffness of TKX-50 crystal decreases with the increase of vacancy defect concentration. The positive Cauchy pressure (C12-C44) of all models indicates that all models exhibit ductility, and the values of K/G and Poisson"s ratio (γ) increase with the increase of vacancy defect concentration, indicating that the toughness and plasticity of TKX-50 are enhanced by the increase of vacancy defects. In addition, the vacancy defects also reduce the detonation velocity and detonation pressure of TKX-50 by 93-317 m·s-1 and 1.0~3.5 GPa, respectively, indicating that the damage power of defect crystals is reduced.

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郭志炜,郝嘎子,胡玉冰,等.空位缺陷对TKX-50感度、力学性能及爆轰性能影响的分子动力学模拟[J].含能材料,2023,31(3):277-285.
GUO Zhi-wei, Hao Ga-zi, Hu Yu-bing, et al. Molecular Dynamics Simulation on the Effects of Vacancy Defects on the Sensitivity, Mechanical Properties and Detonation Performance of TKX-50[J]. Chinese Journal of Energetic Materials,2023,31(3):277-285.

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History
  • Received:November 11,2022
  • Revised:March 14,2023
  • Adopted:February 21,2023
  • Online: March 06,2023
  • Published: March 25,2023