Madelung-Buckingham Model as Applied to the Prediction of Voltage, Crystal Volume Changes, and Ordering Phenomena in Spinel-Type Cathodes for Lithium Batteries
IR@CECRI: CSIR-Central Electrochemical Research Institute, Karaikudi
View Archive Info| Field | Value | |
| Title |
Madelung-Buckingham Model as Applied to the Prediction of Voltage, Crystal Volume
Changes, and Ordering Phenomena in Spinel-Type Cathodes for Lithium Batteries
|
|
| Creator |
Sherwood, D.
Raghavendran, K. Emmanuel, B. |
|
| Subject |
Electrodics and Electrocatalysis
|
|
| Description |
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.
|
|
| Publisher |
A
|
|
| Date |
2005
|
|
| Type |
Article
PeerReviewed |
|
| Format |
application/pdf
|
|
| Identifier |
http://cecri.csircentral.net/115/1/059-2005.pdf
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. |
|
| Relation |
http://cecri.csircentral.net/115/
|
|