Volume 67, Number 1, July 2004
|Page(s)||28 - 34|
|Section||Atomic and molecular physics|
|Published online||01 June 2004|
Ab initio molecular-dynamics studies on as cathode material for lithium secondary batteries
Laboratory for Solid State Ionics, Institute of Physics Chinese Academy of Science - P.O. Box 603, Beijing 100080, PRC
2 Physics Department, Jiangxi Normal University - Nanchang 330027, PRC
Accepted: 3 May 2004
Structural and dynamic properties of spinel are investigated firstly from ab initio molecular-dynamics (MD) calculations. This method included all the interactions among the ions so that more reliable results have been obtained comparing with the conventional classical MD simulations. Full MD simulations are performed to study the structural and diffusive properties while selective MD simulations are performed to study the migration energy barrier of ions. Results indicate that ions tend to take one fcc sub-lattice in the crystal. The migration energy barriers of ions from one site to another nearest-neighbor site are about 0.23 and 0.61 for and , respectively.
PACS: 31.15.Ar – Ab initio calculations / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations / 82.47.Aa – Lithium-ion batteries
© EDP Sciences, 2004
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