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

Literature Information

Publication Date 2015-07-29
DOI 10.1039/C5CP02628H
Impact Factor 3.676
Authors

Alexander D. Mulliner, Philippe C. Aeberhard, Peter D. Battle


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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