含能材料HMX-2F的性能研究

Study on the Properties of Energetic Material HMX-2F

用密度泛函理论对HMX-2F分子和晶体进行计算,HMX-2F与HMX相比,发现HMX-2F电子结构有所变化,具有较高撞击感度。其晶体能带结构和态密度变化较小,预示它们具有相近的电火花感度。此外,HMX-2F具有较大的能量、密度和爆轰性能,预示其是一种潜在的综合性能良好的含能材料。

Density Functional Theory（DFT） was employed to calculate the molecule and crystal of HMX and HMX- 2F. By comparison with HMX, the vavious electronic structure of HMX-2F is found that its sensitivity is higher than that of HMX. Their band structures and density of state（DOS） are less changed, indicating that their electric spark sensitivity are similar. In addition, HMX-2F has high energy, density and detonation property, which may suggest that it may be candidate for the good potential energetic material.