Ab initio molecular-dynamics studies on Li x Mn 2 O 4 as cathode material for lithium secondary batteries
- 1 July 2004
- journal article
- Published by IOP Publishing in Europhysics Letters
- Vol. 67 (1), 28-34
- https://doi.org/10.1209/epl/i2004-10049-1
Abstract
Structural and dynamic properties of spinel LiMn2O4 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 Li ions. Results indicate that Li ions tend to take one fcc sub-lattice in the Li0.5Mn2O4 crystal. The migration energy barriers of Li ions from one 8a site to another nearest-neighbor 8a site are about 0.23 and 0.61 eV for LiMn2O4 and Li0.5Mn2O4, respectively.Keywords
This publication has 27 references indexed in Scilit:
- Experimental and theoretical studies on dynamic properties of Li ions in LixMn2O4Solid State Communications, 2004
- Lithium transport through a sol–gel derived LiMn2O4 film electrode: analyses of potentiostatic current transient and linear sweep voltammogram by Monte Carlo simulationElectrochimica Acta, 2002
- Monte Carlo Simulation of the Open-Circuit Potential and the Entropy of Reaction in Lithium Manganese OxideJournal of the Electrochemical Society, 2002
- Dynamic Monte Carlo Simulations of Diffusion in Li y Mn2 O 4Journal of the Electrochemical Society, 1999
- Electrochemical studies of Li/LixMn2O4 by using powder microelectrodeSolid State Ionics, 1999
- Lattice-gas model to understand voltage profiles of electrochemical cellsPhysical Review B, 1997
- Applications of Monte Carlo methods to statistical physicsReports on Progress in Physics, 1997
- Diffusion enhancement in LixMn2O4Solid State Ionics, 1995
- Li Metal‐Free Rechargeable Batteries Based on Li1 + x Mn2 O 4 Cathodes ( 0 ≤ x ≤ 1 ) and Carbon AnodesJournal of the Electrochemical Society, 1991
- Applications of the Monte Carlo Method in Statistical PhysicsTopics in Current Physics, 1984