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

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....

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Bibliographic Details
Published inCommunications in theoretical physics Vol. 57; no. 1; pp. 102 - 114
Main Author 龙瑶 刘永刚 聂福德 陈军
Format Journal Article
LanguageEnglish
Published 2012
Subjects
Derivation
Dynamical systems
Evolution
Graphite
HMX
Polycrystals
Simulation
Transformations
分子动力学模拟
力场
原子模拟
多晶体
界面结构
石墨
系统
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ISSN0253-6102
DOI10.1088/0253-6102/57/1/16

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Summary: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.
Bibliography:11-2592/O3
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.
graphite-coated HMX, interracial potentials, tensile test, polycrystal
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ISSN:0253-6102
DOI:10.1088/0253-6102/57/1/16