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Issue 12, 2018
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Ab initio molecular dynamics study of 1-D superionic conduction and phase transition in β-eucryptite

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Abstract

β-Eucryptite (LiAlSiO4) is a potential electrolyte for Li-ion batteries due to its high Li-ion conductivity and very small volume thermal expansion coefficient. We have performed ab initio molecular dynamics simulations of β-eucryptite to study the origin of high temperature superionic phase transition in this material. The simulations are able to provide microscopic understanding of the one-dimensional superionicity that occurs along the hexagonal c-axis and is associated with the order–disorder nature of the phase transition. The Li ionic conductivity is found to increase due to the anisotropic negative thermal expansion along the hexagonal c-axis. The introduction of defects in the crystal, such as excess Li in interstitial sites, Li vacancy and O vacancy, is found to significantly increase the ionic conductivity and hence might reduce the temperature of the superionic phase transition in this material.

Graphical abstract: Ab initio molecular dynamics study of 1-D superionic conduction and phase transition in β-eucryptite

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Publication details

The article was received on 27 Sep 2017, accepted on 14 Feb 2018 and first published on 16 Feb 2018


Article type: Paper
DOI: 10.1039/C7TA08541A
Citation: J. Mater. Chem. A, 2018,6, 5052-5064
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    Ab initio molecular dynamics study of 1-D superionic conduction and phase transition in β-eucryptite

    B. Singh, M. K. Gupta, R. Mittal and S. L. Chaplot, J. Mater. Chem. A, 2018, 6, 5052
    DOI: 10.1039/C7TA08541A

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