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Bond-valence Based Computational Design of High Performance Lithium Ion Battery Cathode Materials

Published online by Cambridge University Press:  20 September 2011

Stefan Adams
Stefan Adams*
Affiliation:
National Department of Materials Science and Engineering, National University of Singapore, 117576, Singapore
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Abstract

Linking the bond valence mismatch to the absolute energy scale, a generally applicable Morse-type force-field is developed and applied to study ion conduction in mixed conducting solids using both an energy landscape approach and molecular dynamics (MD) simulations. Exploring strategies to enhance the power performance of safe low cost lithium ion battery cathode materials, amblygonite-type “high voltage” cathode materials LiVPO4F and LiFeSO4F are used as examples. The amblygonite-type structure exhibits channels for low-energy migration in combination with moderate energy thresholds for "back-up" pathways in perpendicular directions mitigating the effects of channel blocking in mixed conductors with strictly one-dimensional Li+ motion.

Keywords

ionic conductorsimulationLi
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1331: Symposium K – Frontiers of Solid-State Ionics , 2011 , mrss11-1331-k06-06
Copyright
Copyright © Materials Research Society 2011

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References

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