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Li+ ion conductivity and diffusion mechanism in alpha-Li3N and beta-Li3N
Li, Wen1; Wu, Guotao2; Araujo, C. Moyses3; Scheicher, Ralph H.3; Blomqvist, Andreas3; Ahuja, Rajeev3; Xiong, Zhitao2; Feng, Yuanping1; Chen, Ping2; Chen P(陈萍)
Source PublicationENERGY & ENVIRONMENTAL SCIENCE
2010
DOI10.1039/c0ee00052c
Volume3Issue:10Pages:1524-1530
Indexed BySCI
SubtypeArticle
Department19
Funding Project1901
Contribution Rank1;2
WOS HeadingsScience & Technology ; Physical Sciences ; Technology ; Life Sciences & Biomedicine
WOS SubjectChemistry, Multidisciplinary ; Energy & Fuels ; Engineering, Chemical ; Environmental Sciences
WOS Research AreaChemistry ; Energy & Fuels ; Engineering ; Environmental Sciences & Ecology
WOS KeywordMOLECULAR-DYNAMICS SIMULATION ; LITHIUM NITRIDE ; SOLID ELECTROLYTES ; SINGLE-CRYSTALS ; LICL-KCL-LI3N SYSTEMS ; LI3N ; NMR ; BATTERIES ; PRESSURE ; ENERGY
Abstractbeta-Li3N of hexagonal D-6h(4) (P6(3)/mmc) structure was synthesized by high-energy ball milling commercial Li3N (composed of both alpha and beta phases). Ionic conductivities of alpha-Li3N and beta-Li3N were tested by direct current (D. C.) and alternating current (A. C.) impedance methods. beta-Li3N exhibited the same order of magnitude of Li+ ion conductivity (2.085 x 10(-4) S cm(-1)) as that of alpha-Li3N (5.767 x 10(-4) S cm(-1)) at room temperature. First-principles calculations were employed to simulate the diffusion mechanism of Li+ ion in alpha-Li3N and beta-Li3N. Our results indicate that the diffusion of Li+ ion in beta-Li3N likely occurs between pure Li-beta(1) planes, which is different from that in alpha-Li3N, where the diffusion of Li+ ion occurs within Li2N plane. The Li+ ion migration energy barriers (E-m) for alpha-Li3N and beta-Li3N are 0.007 eV and 0.038 eV, respectively.
Language英语
URL查看原文
WOS IDWOS:000282314300017
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Cited Times:44[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/103459
Collection中国科学院大连化学物理研究所
Corresponding AuthorChen P(陈萍)
Affiliation1.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, SE-75120 Uppsala, Sweden
Recommended Citation
GB/T 7714
Li, Wen,Wu, Guotao,Araujo, C. Moyses,et al. Li+ ion conductivity and diffusion mechanism in alpha-Li3N and beta-Li3N[J]. ENERGY & ENVIRONMENTAL SCIENCE,2010,3(10):1524-1530.
APA Li, Wen.,Wu, Guotao.,Araujo, C. Moyses.,Scheicher, Ralph H..,Blomqvist, Andreas.,...&陈萍.(2010).Li+ ion conductivity and diffusion mechanism in alpha-Li3N and beta-Li3N.ENERGY & ENVIRONMENTAL SCIENCE,3(10),1524-1530.
MLA Li, Wen,et al."Li+ ion conductivity and diffusion mechanism in alpha-Li3N and beta-Li3N".ENERGY & ENVIRONMENTAL SCIENCE 3.10(2010):1524-1530.
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