SAIP2014

Computer simulation study of spinel LiMn₂O₄ nanotubes as a cathode material for lithium-ion batteries

9 Jul 2014, 17:10

1h 50m

D Ring ground level

Board: A.90

Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster2

Speaker

Mr David Magolego TSHWANE (University of Limpopo)

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

MSc

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

yes

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

Prof R.R. Maphanga
rapela.maphanga@ul.ac.za
University of Limpopo

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (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>

Improvement of the energy density and power density of the lithium-ion batteries is urgently required with the rapid development of electronic devices. Developing nanostructured electrode materials represented one of the most attractive strategies to dramatically enhance battery performance. Spinel LiMn₂O₄ is one of the most important promising cathode materials due to its nontoxicity and its low cost. In these paper, computer simulation methods are used to generate various structures of spinel LiMn₂O₄ nanotubes, where index, size, symmetry and diameter are varied. Molecular dynamics simulation is used to investigate the local structure of spinel LiMn₂O₄ nanotubes and the effect of temperature on the generated systems. It was found that diameter, symmetry, size, orientation and miller index have a direct control on nanotube morphology and stability depends on surface and termination. The nanotube structures are described using the radial distribution functions and XRD patterns. The calculated XRD patterns are in agreement with experimental results.