期刊
COMMUNICATIONS IN THEORETICAL PHYSICS
卷 57, 期 1, 页码 102-114出版社
IOP PUBLISHING LTD
DOI: 10.1088/0253-6102/57/1/16
关键词
graphite-coated HMX; interfacial potentials; tensile test; polycrystal
资金
- 973 Project in China [61383]
- National Natural Science Foundation of China [11004011]
- Defence Industrial Technology Development Program [B1520110002]
- Open Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology) [KFJJ11-2M]
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 oh 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.
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