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

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 < 16...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-09, Vol.17 (33), p.21470-21475
Main Authors: Mulliner, Alexander D, Aeberhard, Philippe C, Battle, Peter D, David, William I F, Refson, Keith
Format: Article
Language:English
Online Access:Get full text
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Summary: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.
ISSN:1463-9084
DOI:10.1039/c5cp02628h