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• W4378907110 endingPage "4063" @default.
• W4378907110 startingPage "4063" @default.
• W4378907110 abstract "1,1'-Dihydroxy-5,5'-bi-tetrazolium dihydroxylamine salt (TKX-50) is a new type of high-energy low-sense explosive with great application value, but TKX-50 made directly from the reaction has problems such as irregular crystal morphology and relatively large length-diameter, and these factors seriously affect the sensitivity of TKX-50 and limit its large-scale application. The internal defects of TKX-50 crystals have a great influence on their weakness, and studying its related properties is of great theoretical significance and application value. To further investigate the microscopic properties of TKX-50 crystals and to explore the connection between microscopic parameters and macroscopic susceptibility, this paper reports the use of molecular dynamics simulations to construct TKX-50 crystal scaling models with three types of defects-vacancy, dislocation and doping-and conducts molecular dynamics simulations. The influence of TKX-50 crystal defects on the initiation bond length, density, bonding diatomic interaction energy, and cohesive energy density of the crystal was obtained. The simulation results show that the models with a higher bond length of the initiator bond and higher percentage activated the initiator's N-N bond and lowered the bond-linked diatomic energy, cohesive energy density, and density corresponding to higher crystal sensitivities. This led to a preliminary connection between TKX-50 microscopic model parameters and macroscopic susceptibility. The results of the study can provide a reference for the design of subsequent experiments, and the research method can be extended to the research work on other energy-containing materials." @default.
• W4378907110 created "2023-06-01" @default.
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• W4378907110 date "2023-05-30" @default.
• W4378907110 modified "2023-10-05" @default.
• W4378907110 title "Simulation of Internal Defects in TKX-50 Crystals" @default.
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• W4378907110 doi "https://doi.org/10.3390/ma16114063" @default.
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