高温下HBT晶体热分解过程的理论模拟  

Theoretical simulation of thermal decomposition process of HBT crystal under high temperature

作　　者：李佐 廖大麟 刘云 张凤玲 LI Zuo;LIAO Da-Lin;LIU Yun;ZHANG Feng-Ling(School of Science,Guizhou University of Engineering Science,Bijie 551700,China)

机构地区：[1]贵州工程应用技术学院理学院,毕节551700

出　　处：《原子与分子物理学报》2023年第3期115-120,共6页Journal of Atomic and Molecular Physics

基　　金：贵州省科技计划项目(黔科合基础[2020]1Y023);贵州省教育厅青年科技人才成长项目(黔教合KY[2018]398)。

摘　　要：基于自洽电荷密度泛函紧束缚(SCC-DFTB)方法研究了富氮含能材料5,5'-双四唑肼(C_(2)H_(4)N_(10),HBT)晶体在高温下的热分解反应过程.结果表明,结构优化参数与实验误差在5%以内.在2000 K,2500 K,和3000 K不同温度下,HBT晶体热分解路径和产物表现出相似性.通过过渡态理论和分子动力学两种方法,研究了分解反应C_(2)H_(4)N_(10)→C_(2)H_(3)N_(7)+HN_(3),发现HBT晶体分解产物中存在叠氮酸(HN_(3))分子,化学反应势垒高度为222.85 kJ·mol^(-1).研究结果为进一步理解高温下HBT晶体热分解特征提供理论参考.The thermal decomposition process of nitrogen-rich energetic material HBT at high temperature has been investigated by using self-consistent charge density-functional tight binding(SCC-DFTB)method.The results show that the error of structural optimization parameters is less than 5%compared with experimental data.The thermal decomposition paths and products of HBT crystal reveal similarly at different temperatures of 2000 K,2500 K and 3000 K.Utilizing two methods of the transition state and molecular dynamics,the decomposition reaction of C_(2)H_(4)N_(10)→C_(2)H_(3)N_(7)+HN_(3)is investigated.In addition,the hydrazoic acid(HN_(3)molecule)is discovered in the decomposition product of HBT molecule,with a reaction barrier of 222.85 kJ·mol^(-1).These results provide theoretical reference for further analysis of thermal decomposition characteristics of HBT crystal at high temperature.

关 键 词：HBT晶体 高温 热分解 分子动力学 

分 类 号：O522[理学—高压高温物理]