Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems

• 作者: 刘永刚 聂福德 陈军 龙瑶
• 来源期刊: 理论物理通讯：英文版
• 学科: 工学
• 关键词: 界面结构 HMX 多晶体 原子模拟 石墨 力场 系统 分子动力学模拟
• 年，卷（期）: 2012,（1）
• 页码范围: 102-114
• 页数: 13页
• 分类号: TQ564|TB333
• 语种: 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.