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
Source PublicationCHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN0254-5861
Volume31Issue:12Pages:1736-1744
Abstract

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.

KeywordDade Crystal Density Dft Morphology
Subject AreaChemistry ; Crystallography
Indexed BySCI
WOS IDWOS:000313530200007
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/2738
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
Corresponding AuthorBian, L
AffiliationChina 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
GB/T 7714
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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