SAIP2012

First principle stability study of FePO₄ and LiFePO₄ 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)

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

MSc

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

YES

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.

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

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

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

NO