Molecular Dynamics Study on the Effect of Doping Defects on the Properties of CL-20/HMX Co-crystal Explosive

In order to explore the influence of doping defects on the properties of CL-20 / HMX eutectic explosive, the models with different doping rates were calculated by molecular dynamics method. The results show that compared with the non-doped crystal model, the binding energy in the doped model is reduced by 0.332%~11.805%; The initiation bond length increased by 0.9%~4.6%; The binding diatomic interaction energy is reduced by 2.31%~15.46%; The cohesive energy density decreased by 19.75%~50.39%; The decreasing range of density is 0.697%~4.450%; The reduction range of detonation velocity is 0.744%~5.449%; The reduction range of explosion pressure is 1.864%~12.841%; The bulk modulus decreased by 0.4844~6.7461GPa, the shear modulus decreased by 0.9442~5.2329GPa, and the tensile modulus decreased by 2.0431~12.5374GPa. It shows that doping defects will reduce the stability, safety and detonation performance of explosives, and make the hardness, fracture resistance and rigid strength of explosives worse.

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