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.
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