8-12 July 2013
Computer simulation studies of SPINEL LiTi2O4
Presented by Ms. Raesibe Sylvia LEDWABA on 10 Jul 2013 from 16:00 to 16:20
Type: Oral Presentation
Track: Track A - Division for Condensed Matter Physics and Materials
The spinel LiTi<sub>2</sub>O<sub>4</sub> system is of interest in battery applications and used as an anode material... Molecular dynamics calculations were carried out to investigate the effects of temperature on spinel lithium titanate. The NVE ensemble was used, whereas the temperature was varied, ranging from 300K-3000K. The radial distribution functions, diffusion coefficient and x-ray diffractions were analysed. It was observed that the LiTi<sub>2</sub>O<sub>4</sub> system undergoes structural transformation from spinel to ramsdellite at 1148.15K, which gives a good agreement with experimental data acquired.
Professor P.E. Ngoepe, firstname.lastname@example.org , University Of Limpopo