Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems |
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Authors: | LONG Yao LIU Yong-Gang NIE Fu-De CHEN Jun |
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Institution: | 1.Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, China;2.Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China |
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Abstract: | 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. |
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Keywords: | graphite-coated HMX interfacial potentials tensile test polycrystal |
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