computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 新疆维吾尔自治区电子信息材料与器件重点实验室

	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
刊名	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
	2012
卷号	31 期号:12 页码:1736-1744
关键词	DADE crystal density DFT morphology
ISSN号	0254-5861
通讯作者	Bian, L
中文摘要	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.
学科主题	Chemistry ; Crystallography
收录类别	SCI
资助信息	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
公开日期	2013-11-07
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/2738]
专题	新疆理化技术研究所_新疆维吾尔自治区电子信息材料与器件重点实验室
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
推荐引用方式 GB/T 7714	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.
APA	Bian Liang,Shu Yuan-Jie,&Li Hua-Rong.(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.