SAIP2016

Atomistic simulations studies on the structural change in Li_xTiO₂ (x: 2.82, 3.76, 6, 57) at high temperatures for energy storage in Lithium-ion Battery Applications.

5 Jul 2016, 14:00

20m

4B (Kramer Law building)

Oral Presentation Track A - Division for Physics of Condensed Matter and Materials Division for Physics of Condensed Matter and Materials (2)

Speaker

Ms B.N Rikhotso (University of Limpopo)

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

No

Main supervisor (name and email)<br>and his / her institution

Prof.P.E Ngoepe,phuti.ngoepe@ul.ac.za,University of Limpopo

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

yes

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

Msc

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

No

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Molecular dynamics based amorphisation and recrystallisation technique was employed to produce lithiated nanosheet and porous structures of TiO₂ 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_xTiO₂ 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.