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Issue 33, 2015
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Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603

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Abstract

The use of non-equilibrium molecular dynamics facilitates the calculation of the cation diffusion constant of Li2O at temperatures too low to be accessible by other methods. Excellent agreement with experimental diffusion coefficients has been obtained over the temperature range 873 < T/K < 1603. Diffusion below 1200 K was shown to be dominated by a concerted nearest-neighbour hopping process, whereas in the high-temperature superionic region an additional mechanism involving a six-coordinate interstitial cation site in the anti-fluorite structure becomes increasingly dominant. Our model thus accounts for the transition from the superionic regime to the non-superionic regime.

Graphical abstract: Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603

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Supplementary files

Article information


Submitted
06 May 2015
Accepted
21 Jul 2015
First published
29 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 21470-21475
Article type
Paper
Author version available

Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603

A. D. Mulliner, P. C. Aeberhard, P. D. Battle, W. I. F. David and K. Refson, Phys. Chem. Chem. Phys., 2015, 17, 21470
DOI: 10.1039/C5CP02628H

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