Issue 45, 2015

Theoretical insight into the strain effect on the intercalation potential of Li–FePO4 materials

Abstract

We conducted a theoretical investigation on the relative energetic and magnetic stabilities of Li–FePO4 using density functional theory combined with an effective approach for the exchange and correlation: the semi-local generalized-gradient approximation GGA + U. The intercalation potential resulting from stress on Li–FePO4 has been unequivocally demonstrated. The fully minimized structural parameters and elastic energies of FePO4 and LiFePO4 compounds are resolved. The strain effects on the chemical potential have been addressed in the framework of the atomistic approach. The hysteresis voltages obtained using our approach are in excellent agreement with the experimental observations of M. Gaberšček et al., Nature Mat., 2010, 9, 448. Our results indicate that the analysis of the phase growth morphology provides an effective model that is capable of determining the voltage procedure for Li intercalation under the impact of strain in nanostructured olivine.

Graphical abstract: Theoretical insight into the strain effect on the intercalation potential of Li–FePO4 materials

Article information

Article type
Paper
Submitted
02 Jan 2015
Accepted
07 Apr 2015
First published
20 Apr 2015

RSC Adv., 2015,5, 35667-35674

Theoretical insight into the strain effect on the intercalation potential of Li–FePO4 materials

S. Laref and A. Laref, RSC Adv., 2015, 5, 35667 DOI: 10.1039/C5RA00045A

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