Sherwood, D. and Raghavendran, K. and Emmanuel, B. (2005) Madelung-Buckingham Model as Applied to the Prediction of Voltage, Crystal Volume Changes, and Ordering Phenomena in Spinel-Type Cathodes for Lithium Batteries. Journal of Physical Chemistry - B, 109 (26). pp. 12791-12794.

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Abstract

Using a Madelung-Buckingham model, we study LixMn2O4 and its fluorine-substituted analogue to compute their voltages, lattice volume changes, and ordering phenomena during charge/discharge. The interactions included are the long-range Coulombic, short-range electron-electron repulsion, and the van der Waals. The voltage of the fluorine-substituted spinel is found to be slightly less than that of the unsubstituted. However, the former undergoes a greater crystal volume change than the latter during intercalation and de-intercalation. Investigations of lithium sublattice ordering in this system indicates that during intercalation lithium starts filling exclusively into one sublattice until x ) 0.5, and only from x ) 0.5 the other sublattice is filled up to x ) 1. The models are compared with quantum ab initio and experimental results.

Item Type:	Article
Subjects:	Electrodics and Electrocatalysis
Divisions:	UNSPECIFIED
Depositing User:	TTBD CECRI
Date Deposited:	16 Jan 2012 15:55
Last Modified:	16 Jan 2012 15:55
URI:	http://cecri.csircentral.net/id/eprint/115

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