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Title: Bond-valence based computational design of high performance lithium ion battery cathode materials
Authors: Adams, S. 
Issue Date: 2011
Citation: Adams, S. (2011). Bond-valence based computational design of high performance lithium ion battery cathode materials. Materials Research Society Symposium Proceedings 1331 : 26-31. ScholarBank@NUS Repository.
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 LiVPO 4F and LiFeSO 4F 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. © 2011 Materials Research Society.
Source Title: Materials Research Society Symposium Proceedings
ISBN: 9781618395283
ISSN: 02729172
DOI: 10.1557/opl.2011.1425
Appears in Collections:Staff Publications

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