9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

First principle stability study of FePO<sub>4</sub> and LiFePO<sub>4</sub> polymorphs

10 Jul 2012, 14:30
20m
Oral Presentation Track A - Division for Condensed Matter Physics and Materials DCMPM1

Speaker

Mr NDANDULENI LESLEY LETHOLE (SAIP)

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

PHUTI NGOEPE, PHUTI.NGOEPE@L.AC.ZA, UNIVERSITY OF LIMPOPO

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

YES

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

NO

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

MSc

Abstract content <br> &nbsp; (Max 300 words)

Lithium iron phosphate, LiFePO4 has been under intense study as a future cathode material for lithium ion batteries, due to its good thermal stability, competitive electrochemical properties, high safety, low cost, and long life cycle; and it has been recently commercialized in power tool applications. The electrochemical charge/discharge potential profile of Li/LiFePO4 cells is very flat and located at 3.45V vs. Li/Li+, moreover, its theoretical capacity is relatively high (170 mAh/g). We use first principle calculations to investigate the structural, electronic and mechanical properties of FePO4 and LiFePO4 employing the pseudo-potential plane-wave within the local density approximation. We also determine the effect of lithiation on FePO4 polymorphs. Our results show that β-FePO4 and HP-FePO4 shows stability over α-FePO4, while lithiation stabilises FePO4 polymorphs.

Primary author

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