Speaker
Apply to be<br> consider for a student <br> 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> (Hons, MSc, <br> PhD)?
MSc
Main supervisor (name and email)<br>and his / her institution
PHUTI NGOEPE, PHUTI.NGOEPE@L.AC.ZA, UNIVERSITY OF LIMPOPO
Abstract content <br> (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.