4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=10&confId=86">The Proceedings of SAIP2016</a> published on 24 December 2017

Beyond Lithium-Ion Batteries: A Computational Study on Advanced Lithium – Sulphur Battery

5 Jul 2016, 10:20
20m
LT1 (Kramer Law building)

LT1

Kramer Law building

UCT Middle Campus Cape Town
Oral Presentation Track A - Division for Physics of Condensed Matter and Materials Division for Physics of Condensed Matter and Materials (1)

Speaker

Mr CLIFFTON MASEDI (CSIR/ UL)

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

Yes

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

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

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

PhD

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

Yes

Please indicate whether<br>this abstract may be<br>published online<br>(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>

Rechargeable lithium−sulphur (Li−S) batteries hold great potential for high-performance energy storage systems because they have a high theoretical specific energy, low cost, and are eco-friendly.
We show the stability of Li2S formed in Lithium- Sulphur batteries and investigate structural, electronic and mechanical properties using density functional theory within the generalized gradient approximation. Atomistic simulations was employed to successfully generate interatomic potential models. The lattice parameters were well reproduced and agree with the available experimental data. The heats of formation predicts that the structure Li2S is generally stable. The elastic constants suggest that the structure is mechanically stable which is in great agreement with calculated phonon dispersion curve. Phonon dispersion curve shows that the structure is stable with absence of vibrations in the negative frequency and it is in good agreement with experiment work (neutron scattering experiments) and elastics properties which are all positive. The Buckingham interatomic potentials describing the interactions between lithium and sulphur were successfully generated and validated since they produced same melting temperature as experimental studies.

Primary author

Mr CLIFFTON MASEDI (CSIR/ UL)

Co-authors

Dr HAPPY SITHOLE (CSIR/CHPC) Prof. PHUTI NGOEPE (UL)

Presentation Materials

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