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Electric-Field-Induced Structural and Electronic Changes and Decomposition of Crystalline Lead Azide: A Computational Study
Li, Zhimin1,2; Huang, Huisheng3; Zhang, Tonglai1; Xu, Jianhua3; Zhang, Jianguo1; Yang, Li1
2015-04-23
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume119Issue:16Pages:8431-8437
Abstract

Periodic first-principles calculations have been performed to study the effects of electric field on the geometric and electronic structures and decomposition mechanism of crystalline lead azide (alpha-Pb(N-3)(2)). The results show that the influence of external electric field on the crystal structure is anisotropic owing to the different crystal packing along three crystallographic directions. The applied field causes a little change in unit cell volume, and the crystal symmetry remains unchanged, indicating that lead azide does not undergo a phase transition at an applied field smaller than 8.017 V/nm. The electric field effects on the ionic Pb-N bonds are stronger than those on the covalent N-N bonds because more effective charges reside on the atoms in the former. Moreover, the applied field across the crystal develops instabilities. The Franz-Keldysh effect yields larger influence on the band gap than the structural change induced by applied field. At the field higher than 4.453 V/nm, lead azide has metallic properties. Additionally, lead azide is more sensitive to external electric field than lead styphnate. Although the electric field redistributes the electron density of the frontier molecular orbitals, the decomposition mechanism of lead azide in the presence and absence of the field is similar. Finally, the electric-field-induced decomposition of lead azide produces N-2 and metallic lead.

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/jp507822z
Indexed BySCI
Language英语
WOS KeywordSPARK SENSITIVITY ; ENERGETIC MATERIALS ; HIGH-PRESSURE ; HYDROSTATIC-PRESSURE ; MOLECULAR-DYNAMICS ; AB-INITIO ; INITIATION ; SOLIDS ; TEMPERATURE ; EXPLOSIVES
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000353603500002
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/16768
Collection多相复杂系统国家重点实验室
Affiliation1.Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, 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 Crystalline Lead Azide: A Computational Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(16):8431-8437.
APA Li, Zhimin,Huang, Huisheng,Zhang, Tonglai,Xu, Jianhua,Zhang, Jianguo,&Yang, Li.(2015).Electric-Field-Induced Structural and Electronic Changes and Decomposition of Crystalline Lead Azide: A Computational Study.JOURNAL OF PHYSICAL CHEMISTRY C,119(16),8431-8437.
MLA Li, Zhimin,et al."Electric-Field-Induced Structural and Electronic Changes and Decomposition of Crystalline Lead Azide: A Computational Study".JOURNAL OF PHYSICAL CHEMISTRY C 119.16(2015):8431-8437.
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