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Issue 10, 2010
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Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

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Abstract

β-Li3N of hexagonal D46h (P63/mmc) structure was synthesized by high-energy ball milling commercial Li3N (composed of both α and β phases). Ionic conductivities of α-Li3N and β-Li3N were tested by direct current (D.C.) and alternating current (A.C.) impedance methods. β-Li3N exhibited the same order of magnitude of Li+ ion conductivity (2.085 × 10−4 S cm−1) as that of α-Li3N (5.767 × 10−4 S cm−1) at room temperature. First-principles calculations were employed to simulate the diffusion mechanism of Li+ ion in α-Li3N and β-Li3N. Our results indicate that the diffusion of Li+ ion in β-Li3N likely occurs between pure Liβ(1) planes, which is different from that in α-Li3N, where the diffusion of Li+ ion occurs within Li2N plane. The Li+ ion migration energy barriers (Em) for α-Li3N and β-Li3N are 0.007 eV and 0.038 eV, respectively.

Graphical abstract: Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

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Publication details

The article was received on 26 Apr 2010, accepted on 09 Jun 2010 and first published on 27 Aug 2010


Article type: Paper
DOI: 10.1039/C0EE00052C
Citation: Energy Environ. Sci., 2010,3, 1524-1530
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    Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

    W. Li, G. Wu, C. M. Araújo, R. H. Scheicher, A. Blomqvist, R. Ahuja, Z. Xiong, Y. Feng and P. Chen, Energy Environ. Sci., 2010, 3, 1524
    DOI: 10.1039/C0EE00052C

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