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|Title:||Li+ ion conductivity and diffusion mechanism in α-Li 3N and β-Li3N||Authors:||Li, W.
|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|
|Appears in Collections:||Staff Publications|
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