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Superionic Conduction in β-eucryptite: Inelastic Neutron Scattering and Computational Studies

Abstract

β- eucryptite (LiAlSiO4) is known to show super-ionic conductivity above 700 K. We have performed inelastic neutron scattering measurements in β-eucryptite over 300-900 K and calculated the phonon spectrum using classical molecular dynamics (MD) simulations. The MD simulations are used to interpret the inelastic neutron spectra at high temperatures. The calculated diffusion coefficient for Li shows a superionic conduction above 1200 K in the perfect crystal. The presence of defects is found to enhance the diffusion and lower the temperature for Li diffusion. The calculated trajectory of Li atoms at higher temperature shows that preferential movement for Li atom is along the hexagonal c- axis, which is further confirmed from the ab- initio calculated activation energy profile for cooperative lithium ion displacements. The inter- and intra-channel correlated motion of Li along the hexagonal c-axis gives the minimum energy pathway for Li ion conduction in LiAlSiO4.

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Publication details

The article was received on 08 Mar 2017, accepted on 18 May 2017 and first published on 18 May 2017


Article type: Paper
DOI: 10.1039/C7CP01490B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Superionic Conduction in β-eucryptite: Inelastic Neutron Scattering and Computational Studies

    B. Singh, M. K. GUPTA, R. Mittal, M. Zbiri, S. Rols, S. J. Patwe, S. N. Achary, H. Schober, A. K. Tyagi and S. L. Chaplot, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01490B

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