computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal
Bian Liang; Shu Yuan-Jie; Li Hua-Rong; Bian, L
2012
发表期刊CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN0254-5861
卷号31期号:12页码:1736-1744
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.

关键词Dade Crystal Density Dft Morphology
学科领域Chemistry ; Crystallography
收录类别SCI
WOS记录号WOS:000313530200007
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/2738
专题新疆维吾尔自治区电子信息材料与器件重点实验室
通讯作者Bian, L
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
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Bian Liang,Shu Yuan-Jie,Li Hua-Rong,et al. 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.
APA Bian Liang,Shu Yuan-Jie,Li Hua-Rong,&Bian, L.(2012).computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,31(12),1736-1744.
MLA Bian Liang,et al."computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 31.12(2012):1736-1744.
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