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.
作者
LONG Yao
LIU Yong-Gang
NIE Fu-De
CHEN Jun
龙瑶;刘永刚;聂福德;陈军(Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,P.O.Box 8009,Beijing 100088,China;Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621900,China)
基金
Supported by the 973 Project in China under Grant No. 61383
National Natural Science Foundation of China under Grant No. 11004011
Defence Industrial Technology Development Program under Grant No. B1520110002
Open Project of State Key Labo-ratory of Explosion Science and Technology (Beijing Institute of Technology,No. KFJJ11-2M)
