含能材料HMX-2F的性能研究  

Study on the Properties of Energetic Material HMX-2F

作　　者：马秀芳[1] 吴玉喜[1] 张千峰[1] 

机构地区：[1]安徽工业大学分子工程与应用化学研究所,安徽马鞍山243002

出　　处：《安徽工业大学学报（自然科学版）》2010年第1期52-56,共5页Journal of Anhui University of Technology（Natural Science）

基　　金：教育部"新世纪优秀人才"支持计划资助项目(NCET-06-0556)

摘　　要：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.

关 键 词：含能材料 环四亚甲基四硝胺 性能 密度泛函理论 

分 类 号：TB34[一般工业技术—材料科学与工程]