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XJIPC OpenIR  > 新疆维吾尔自治区电子信息材料与器件重点实验室  > 期刊论文
学科主题: Chemistry ; Crystallography
题名: computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal
作者: Bian Liang; Shu Yuan-Jie; Li Hua-Rong
通讯作者: Bian, L
关键词: DADE ; crystal ; density ; DFT ; morphology
刊名: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
发表日期: 2012
卷: 31, 期:12, 页:1736-1744
收录类别: SCI
资助者: National Natural Science Foundation of China 11011120241, 11076002; China Academy of Engineering Physics "Double Hundred Talents Project" candidates optional subjects 2008Rc01; China Academy of Engineering Physics Science and Technology Development Fund 2010A0302012
摘要: The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo (GCMC), density functional theory (DFT) and molecular dynamics (MD) methods. Therein, the crystal density, atomic and electronic actions were considered. The results showed that the 1.96 g.cm(-3) FOX-7 crystal has the highest stability and detonation properties, such as the total crystal energy, surface electronic density, friction sensitivity, detonation pressure, and so on. These results are close to the experimental data.
内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/2738
Appears in Collections:新疆维吾尔自治区电子信息材料与器件重点实验室_期刊论文

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作者单位: China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China;Chinese Acad Sci, Xinjiang Tech Inst Phys Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China

Recommended Citation:
Bian Liang,Shu Yuan-Jie,Li Hua-Rong. computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2012,31(12):1736-1744.
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