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为研究晶体缺陷对六硝基六氮杂异伍兹烷（CL‑20）初始化学反应影响规律，采用分子动力学方法和ReaxFF‑lg反应性力场，对1500~3500 K高温下含空位缺陷CL‑20的初始反应路径、热分解产物和反应动力学进行了研究。结果表明，1500~3500 K时，含空位缺陷CL‑20的初始分解路径与完美晶体基本相同，首先N—NO2键断裂生成NO2。空位缺陷增大了CL‑20开环反应频次、增加了NO2的生成量。比较完美晶体CL‑20可见，空位缺陷可降低CL‑20活化能，加速CL‑20的热分解进程。2000 K和3000 K时含16.7%空位CL‑20反应速率常数分别是完美CL‑20的1.7倍和1.4倍。空位缺陷其周围的CL‑20分子更容易发生热分解反应，导致CL‑20的感度提高。“,”To study the influence of crystal defects on the initial reaction of hexanitrohexaazaisowurtzitane （CL‑20）， molecular dynamic simulation and ReaxFF‑lg reactive force field are used to study the initial reaction path， thermal decomposition products， and reaction kinetics of CL‑20 with vacancy defects at high temperature （1500-3500 K）. The results show that the initial decomposition path of CL‑20 with vacancy is the breaking of N─NO2 bond， the same as that of perfect crystal. The vacancy defects prove to increase the frequency of ring‑opening reactions and the production of NO2. Compared with perfect CL‑20， it can be seen that the vacancy defects would reduce the CL‑20 activation energy barrier and accelerate its thermal decomposition process. The reaction rate constants of CL‑20 with 16.7% vacancies are 1.7 and 1.4 times higher than that of perfect CL‑20 at 2000 K and 3000 K， respectively. The CL‑20 molecules around the vacancy are easier to decompose， leading to the increase of the sensitivity of CL‑20.