中文摘要：

接口是关键问题理解合成材料的性能。在这个工作，我们学习在 octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX ) 和石墨之间的接口，发现它的贡献到混合炸药的尝试。工作从力量地推导开始。我们让 ab initio 基于越过接口配对潜力，然后使用他们学习接口结构、机械的性质。一系列大规模分子的动力学模拟被执行。结构进化，精力变化和接口和多晶体系统的橡皮 / 塑料的转变是计算的。到 HMX 的石墨的减少的机制被讨论。

英文摘要：

Interface is the key issue to understand the performance of composite materials. In this work, we study the interface between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） and graphite, try to find out its contribution to mixture explosives. The work starts from the force-field derivation. We get ab initio based pair potentials across the interface, and then use them to study the interface structural and mechanical properties. A series of large scale molecular dynamics simulations are performed. The structure evolution, energy variation and elastic/plastic transformation of interface and polycrystal systems are calculated. The desensitizing mechanism of graphite to HMX is discussed.