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Title: Li + ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide
Authors: Li, W. 
Wu, G.
Xiong, Z.
Feng, Y.P. 
Chen, P.
Issue Date: 7-Feb-2012
Citation: Li, W., Wu, G., Xiong, Z., Feng, Y.P., Chen, P. (2012-02-07). Li + ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide. Physical Chemistry Chemical Physics 14 (5) : 1596-1606. ScholarBank@NUS Repository.
Abstract: In this study, both experimental ionic conductivity measurements and the first-principles simulations are employed to investigate the Li + ionic diffusion properties in lithium-based imides (Li 2NH, Li 2Mg(NH) 2 and Li 2Ca(NH) 2) and lithium amide (LiNH 2). The experimental results show that Li + ions present superionic conductivity in Li 2NH (2.54 × 10 -4 S cm -1) and moderate ionic conductivity in Li 2Ca(NH) 2 (6.40 × 10 -6 S cm -1) at room temperature; while conduction of Li + ions is hardly detectable in Li 2Mg(NH) 2 and LiNH 2 at room temperature. The simulation results indicate that Li + ion diffusion in Li 2NH may be mediated by Frenkel pair defects or charged vacancies, and the diffusion pathway is more likely via a series of intermediate jumps between octahedral and tetrahedral sites along the [001] direction. The calculated activation energy and pre-exponential factor for Li + ion conduction in Li 2NH are well comparable with the experimentally determined values, showing the consistency of experimental and theoretical investigations. The calculation of the defect formation energy in LiNH 2 reveals that Li defects are difficult to create to mediate the Li + ion diffusion, resulting in the poor Li + ion conduction in LiNH 2 at room temperature. © the Owner Societies 2012.
Source Title: Physical Chemistry Chemical Physics
ISSN: 14639076
DOI: 10.1039/c2cp23636b
Appears in Collections:Staff Publications

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