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题名: Li+ ion conductivity and diffusion mechanism in alpha-Li3N and beta-Li3N
作者: Li, Wen1;  Wu, Guotao2;  Araujo, C. Moyses3;  Scheicher, Ralph H.3;  Blomqvist, Andreas3;  Ahuja, Rajeev3;  Xiong, Zhitao2;  Feng, Yuanping1;  Chen, Ping2
通讯作者: 陈萍
刊名: ENERGY & ENVIRONMENTAL SCIENCE
发表日期: 2010
DOI: 10.1039/c0ee00052c
卷: 3, 期:10, 页:1524-1530
收录类别: SCI
文章类型: Article
部门归属: 19
项目归属: 1901
产权排名: 1;2
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology ;  Life Sciences & Biomedicine
类目[WOS]: Chemistry, Multidisciplinary ;  Energy & Fuels ;  Engineering, Chemical ;  Environmental Sciences
研究领域[WOS]: Chemistry ;  Energy & Fuels ;  Engineering ;  Environmental Sciences & Ecology
英文摘要: beta-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.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATION ;  LITHIUM NITRIDE ;  SOLID ELECTROLYTES ;  SINGLE-CRYSTALS ;  LICL-KCL-LI3N SYSTEMS ;  LI3N ;  NMR ;  BATTERIES ;  PRESSURE ;  ENERGY
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000282314300017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103459
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
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.
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