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构建环四甲撑四硝胺(HMX)/1,3,5-三氨基-2,4,6-三硝基苯(TATB)不同的共晶结构模型,用分子动力学(MD)模拟得到其平衡结构.基于平衡结构进行X射线粉末衍射(XRD)图谱模拟和能量计算.结果表明,与纯组分相比,HMX/TATB共晶结构的X射线粉末衍射图与主成分HMX相似,并均有新峰出现;TATB在HMX表面自由能最低、生长速率最慢的(011)晶面上发生取代后的能量最低,结构最稳定.据此推测在制备HMX/TATB共晶炸药过程中.TATB分子更容易进入HMX自由能低的晶面,得到结构稳定的共晶而使HMX变得更为钝感.“,”Different models of cyclotetramethylene tetranitramine (HMX)/1,3,5-triamino-2,4,6-trinitro-benzene (TATB) co-crystal were established, and molecular dynamics (MD) simulation has been used to get their equilibrium structures. The X-ray powder diffraction (XRD) was simulated and the total energy was calculated based on the equilibrium structures. The results indicate that the XRD peaks of HMX/TATB co-crystal models are similar to those of the main component HMX and some new peaks are observed compared to the XRD peaks of the pure HMX. Energy calculations show that the co-crystal structure is most stable when the HMX molecule is substituted by TATB on the surface (011) of HMX with the lowest surface free energy and the lowest growth rate. It can be predicted that HMX molecule would be more easily substituted by TATB on the low free energy surface of HMX to obtain the stable co-crystal structure and decrease the sensitivity of HMX in the preparation of the HMX/TATB co-crystal explosive.