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Published on: August 12, 2013
Origin of fast ion diffusion in super-ionic conductors
Xingfeng He1, Yizhou Zhu1, Yifei Mo1,2
1Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742, USA.
Abstract:
Super-ionic conductor materials have great potential to enable novel technologies in energy storage and conversion. However, it is not yet understood why only a few materials can deliver exceptionally higher ionic conductivity than typical solids or how one can design fast ion conductors following simple principles. Using ab initio modelling, here we show that fast diffusion in super-ionic conductors does not occur through isolated ion hopping as is typical in solids, but instead proceeds through concerted migrations of multiple ions with low energy barriers. Furthermore, we elucidate that the low energy barriers of the concerted ionic diffusion are a result of unique mobile ion configurations and strong mobile ion interactions in super-ionic conductors. Our results provide a general framework and universal strategy to design solid materials with fast ionic diffusion.
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