第一性原理研究取代基对含能材料撞击感度的影响  

First-principles calculations of effects of substituents on impact sensitivity of energetic materials

作　　者：黎红艳 卢妹 包恃缘 刘福生[1] 刘正堂[2] 白志鑫 刘其军[1] LI Hong-Yan;LU Mei;BAO Shi-Yuan;LIU Fu-Sheng;LIU Zheng-Tang;BAI Zhi-Xin;LIU Qi-Jun(School of Physical Science and Technology,Southwest Jiaotong University,Chengdu 610031,China;State Key Laboratory of Solidifification Processing,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]西南交通大学物理科学与技术学院,成都610031 [2]西北工业大学凝固技术国家重点实验室,西安710072

出　　处：《原子与分子物理学报》2025年第3期124-134,共11页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(12072299)。

摘　　要：取代基的种类和位置会影响含能材料的分子结构和化学键强度,从而对其撞击感度产生影响.本文基于第一性原理计算方法分析了氨基基团和甲基基团对三硝基苯类含能材料撞击感度的影响.根据计算得到的弹性常数,通过Voigt-Reuss-Hill平均法计算得到了几种含能材料的体积模量B、剪切模量G、杨氏模量E和泊松比v.接着,尝试通过分析氨基和甲基取代基的种类和数量对力学参数、能带结构、态密度等性质的影响.在一定程度下,氨基个数与撞击感度之间呈负相关,与禁带宽度呈正相关,可以通过比较带隙值来判断一组含氨基的多硝基芳烃材料的撞击感度大小关系.相较于氨基,甲基数量与力学性能的相关性较氨基取代基更好,甲基数量变化对材料的总态密度能量影响更大;甲基数量与材料的撞击感度之间没有相关性但与禁带宽度呈负相关,无法通过带隙值的大小来确定一组含甲基的硝基芳烃类含能材料的撞击感度大小关系.The type and position of substituents will affect the molecular structure and chemical bond strength of energetic materials,and thus affect their impact sensitivity.In this paper,the influence of amino group and methyl group on impact sensitivity of trinitrobenzene energetic materials are analyzed based on first principles.According to the calculated elastic constants,the volume modulus(B),shear modulus(G),Young's modulus(E)and Poisson’s ratio(v)are obtained by Voigt-Reuss-Hill averaging method.Subsequently,the effects of the type and quantity of amino and methyl substituents on mechanical parameters,band structures,and density of states are analyzed.To a certain extent,the number of amino groups is negatively correlated with the impact sensitivity,but positively correlated with the band gap width,and the impact sensitivity of a group of amino polynitroaromatic materials can be judged by comparing the band gap values.In comparison to amino groups,the number of methyl groups displays a stronger correlation with mechanical properties and exerts a more significant influence on the total density of states.Although no direct correlation is observed between the number of methyl groups and the material's impact sensitivity,it does exhibit a negative correlation with the band gap width.Therefore,the impact sensitivity of a group of nitroaromatic energetic materials containing methyl substituents cannot be solely determined based on the magnitude of the band gap value.

关 键 词：含能材料 撞击感度 取代基 力学性质 电子性质 

分 类 号：O54[理学—物理]