Atomistic Simulation Studies of LiMn2O4
Presented by Ms. Raesibe Sylvia LEDWABA on 9 Jul 2014 from 17:10 to 19:00
Type: Poster Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.180
The spinel LiMn<sub>2</sub>O<sub>4</sub> is a promising cathode material for use in lithium-ion batteries. To identify the effects of temperature on this system, molecular dynamics simulations were carried out in the NVE ensemble using the supercell approach, on a supercell system consisting 12096 atoms. The radial distribution functions, diffusion coefficients, total energy and x-ray diffractions were analysed. The findings of this study indicated Li-Li bond shortening on the rdf plots, which was due to lithium ions hopping from 8a to 16c vacancies. Lithium diffusion plot indicates no diffusion when the structure is heated up to 280 K, just before the Verwey transition takes place (Tv =285 K). Immediately above the transition, the plot shows an increase at 290 K and then goes back to ~0nm2/s at 300 K. The lithium diffusion then increase until it starts decreasing above the melting point of the system (~2000 K). This shows that the lithium diffusion capacity of the battery material can withstand high temperatures without any compromise.
Prof. Phuti Ngoepe firstname.lastname@example.org University of Limpopo