Please use this identifier to cite or link to this item: https://doi.org/10.1039/c0ee00052c
Title: Li+ ion conductivity and diffusion mechanism in α-Li 3N and β-Li3N
Authors: Li, W. 
Wu, G.
Araújo, C.M.
Scheicher, R.H.
Blomqvist, A.
Ahuja, R.
Xiong, Z.
Feng, Y. 
Chen, P.
Issue Date: Oct-2010
Citation: Li, W., Wu, G., Araújo, C.M., Scheicher, R.H., Blomqvist, A., Ahuja, R., Xiong, Z., Feng, Y., Chen, P. (2010-10). Li+ ion conductivity and diffusion mechanism in α-Li 3N and β-Li3N. Energy and Environmental Science 3 (10) : 1524-1530. ScholarBank@NUS Repository. https://doi.org/10.1039/c0ee00052c
Abstract: β-Li3N of hexagonal D4 6h (P6 3/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 Li β(1) planes, which is different from that in α-Li 3N, where the diffusion of Li+ ion occurs within Li 2N plane. The Li+ ion migration energy barriers (E m) for α-Li3N and β-Li3N are 0.007 eV and 0.038 eV, respectively. © 2010 The Royal Society of Chemistry.
Source Title: Energy and Environmental Science
URI: http://scholarbank.nus.edu.sg/handle/10635/94145
ISSN: 17545692
DOI: 10.1039/c0ee00052c
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