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Electric-field-induced structural and electronic changes and decomposition of an energetic complex: a computational study on zinc carbohydrazide perchlorate crystals
Li, Zhimin1,2; Huang, Huisheng3; Zhang, Tonglai1; Zhang, Guoqing3; Zhang, Fulan3
2015
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume5Issue:29Pages:22601-22608
Abstract

Periodic first-principle calculations have been performed to study the effects of electric field on the geometric and electronic structures and decomposition mechanism of crystalline zinc carbohydrazide perchlorate (ZnCP). The results show that the influences of external electric field on the crystal and molecular structures are very weak and ZnCP does not undergo a phase transition at an applied field smaller than 7.492 V nm(-1). Moreover, the ionic coordination bonds are more susceptible to the electric field mainly because of their weak interatomic interactions as compared to the stronger covalent bonds. In addition, the applied field across the crystal develops instabilities and ZnCP is more sensitive to the field than lead styphnate. At an electric field of 7.492 V nm(-1), ZnCP has metallic properties. Interestingly, the electric field redistributes the electron density of the frontier molecular orbitals, but the decomposition mechanism of ZnCP in the presence and absence of the field is similar. Finally, the electric-field-induced decomposition of ZnCP produces many gases and the final decomposed residue is ZnO.

KeywordSpark Sensitivity High-pressure Graphene Nanoribbons Hydrostatic-pressure Molecular-dynamics Temperature Initiation Explosives Nitramines 1st-principles
SubtypeArticle
Subject AreaChemistry
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c4ra15325a
Indexed BySCI
Language英语
WOS KeywordSpark Sensitivity ; High-pressure ; Graphene Nanoribbons ; Hydrostatic-pressure ; Molecular-dynamics ; Temperature ; Initiation ; Explosives ; Nitramines ; 1st-principles
Funding ProjectChina National
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000350643700038
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13844
Collection研究所(批量导入)
Corresponding AuthorZhang, Tonglai
Affiliation1.Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
3.Yangtze Normal Univ, Coll Chem & Chem Engn, Chongqing Key Lab Inorgan Special Funct Mat, Chongqing 408100, Peoples R China
Recommended Citation
GB/T 7714
Li, Zhimin,Huang, Huisheng,Zhang, Tonglai,et al. Electric-field-induced structural and electronic changes and decomposition of an energetic complex: a computational study on zinc carbohydrazide perchlorate crystals[J]. RSC ADVANCES,2015,5(29):22601-22608.
APA Li, Zhimin,Huang, Huisheng,Zhang, Tonglai,Zhang, Guoqing,&Zhang, Fulan.(2015).Electric-field-induced structural and electronic changes and decomposition of an energetic complex: a computational study on zinc carbohydrazide perchlorate crystals.RSC ADVANCES,5(29),22601-22608.
MLA Li, Zhimin,et al."Electric-field-induced structural and electronic changes and decomposition of an energetic complex: a computational study on zinc carbohydrazide perchlorate crystals".RSC ADVANCES 5.29(2015):22601-22608.
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