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Title:Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F
Authors:Dario Marrocchelli, Mathieu Salanne and Graeme W Watson, 2013
Abstract: Molecular dynamics simulations, based on polarizable interaction potentials, were performed to study the effects of Li-ion vacancies in LiMgSO4F. It was found that the diffusion coefficient of this material goes through a maximum, when 50% of the Li ions have been removed. The degree of cooperativity of the ionic conduction mechanism was monitored via the Haven ratio and found to decrease monotonically as a function of the number of Li ion vacancies in the crystal. This was explained in terms of a two-step conduction mechanism, in which a Frenkel pair has to be created first, followed by the diffusion of a Li ion to the nearest vacancy. The implications of our findings and some of the technical limitations and challenges are also briefly discussed.
ICHEC Project:Understanding the Li conduction mechanism in glassy electrolytes for Lithium Ion batteries.
Publication:Modelling Simul. Mater. Sci. Eng. 21, 074003 (2013)
URL: http://iopscience.iop.org/0965-0393/21/7/074003
Status: Published

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