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Title: High power lithium ion battery materials by computational design
Authors: Adams, S. 
Rao, R.P. 
Keywords: bond valence
lithium ion batteries
lithium ion conductors
molecular dynamics simulation
solid electrolytes
Issue Date: Aug-2011
Citation: Adams, S., Rao, R.P. (2011-08). High power lithium ion battery materials by computational design. Physica Status Solidi (A) Applications and Materials Science 208 (8) : 1746-1753. ScholarBank@NUS Repository.
Abstract: Empirical bond length-bond valence (BV) relations provide insight into the link between structure of and ion transport in solid electrolytes and mixed conductors. Building on our earlier systematic adjustment of BV parameters to the bond softness, here we discuss how the squared BV mismatch is linked to the absolute energy scale and used as a general Morse-type interaction potential for analyzing low-energy ion migration paths in ion conducting solids or mixed conductors by either an energy landscape approach or molecular dynamics (MD) simulations. For a wide range of lithium oxides we could thus model ion transport revealing significant differences to an earlier geometric approach. This novel BV-based force-field has then been applied to investigate a range of mixed conductors, focusing on cathode materials for lithium ion battery (LIB) applications to promote a systematic design of LIB cathodes that combine high energy density with high power density. To demonstrate the versatility of the new BV-based force field it is applied in exploring various strategies to enhance the power performance of safe low cost LIB materials including LiFePO 4, LiVPO 4F, LiFeSO 4F, etc. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Source Title: Physica Status Solidi (A) Applications and Materials Science
ISSN: 18626300
DOI: 10.1002/pssa.201001116
Appears in Collections:Staff Publications

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