7-11 July 2014
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=16&confId=34"><font color=#0000ff>SAIP2014 Proceedings published on 17 April 2015</font></a>

Atomistic Simulation Studies of LiMn<sub>2</sub>O<sub>4</sub>

9 Jul 2014, 17:10
1h 50m
D Ring ground level

D Ring ground level

Board: A.180
Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster2

Speaker

Ms Raesibe Sylvia Ledwaba (University of Limpopo)

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

yes

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>

The spinel LiMn2O4 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.

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

MSc

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

Prof. Phuti Ngoepe
phuti.ngoepe@ul.ac.za
University of Limpopo

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

No

Primary author

Ms Raesibe Sylvia Ledwaba (University of Limpopo)

Co-authors

Dr Malili Matshaba (University of Limpopo) Prof. Phuti Ngoepe (University of Limpopo)

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