Issue |
Europhys. Lett.
Volume 67, Number 1, July 2004
|
|
---|---|---|
Page(s) | 28 - 34 | |
Section | Atomic and molecular physics | |
DOI | https://doi.org/10.1209/epl/i2004-10049-1 | |
Published online | 01 June 2004 |
Ab initio molecular-dynamics studies on as cathode material for lithium secondary batteries
1
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
Received:
2
February
2004
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.