4-8 July 2016
Kramer Law building
The Proceedings of SAIP2016 published on 24 December 2017
Atomistic simulations studies on the structural change in LixTiO2 (x: 2.82, 3.76, 6, 57) at high temperatures for energy storage in Lithium-ion Battery Applications.
Presented by Ms. B.N RIKHOTSO on 5 Jul 2016 from 14:00 to 14:20
Type: Oral Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Molecular dynamics based amorphisation and recrystallisation technique was employed to produce lithiated nanosheet and porous structures of TiO<sub>2</sub> and to study their behaviour at high temperatures. Radial distribution functions and configuration energy vs time graphs, indeed showed that the structures architectures were highly twinned and reflected straight and zigzag tunnels corresponding to rutile and brookite polymorphs respectively. X-ray diffraction patterns of the nanosheet and nanoporous Li<sub>x</sub>TiO<sub>2</sub> after recrystallization, also confirm the presence of rutile and brookite polymorphs. Lithium diffusion plots show that lithium ions diffuse well at elevated temperatures. Nanosheet and nanoporous pathways are able to accommodate more lithium ions and withstand high temperatures, hence affirming that such nano-architectures can be a good candidate for anodes of Li-Ion batteries.
Prof.P.E Ngoepe,firstname.lastname@example.org,University of Limpopo