Regensburg 2013 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 15: Poster Session
MM 15.22: Poster
Monday, March 11, 2013, 18:00–20:00, Poster E
Influence of transition-metal alloying on the electro-chemical properties of (Li)FePO4 as cathode material for Li-ion batteries — •Hamid Reza Hajiyani, Thomas Hammerschmidt, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany
One of the central challenges in increasing the performance of Li-ion batteries is the optimization of cathode aterials. The candidate compounds need to provide a technologically acceptable compromise of energy density, intercalation voltage, as well as structural and thermal stability during intercalation. A promising approach to achieve this goal for cathode materials based on FePO4 is alloying by partly or fully substituting Fe with other transition metals (TMs). Here, we use high-throughput density-functional theory (DFT) calculations in order to investigate LiMyN(1−y)PO4 compounds in the olivine structure. In particular, we determine the formation energy for various stoichiometric of different TMs M and N. Systematic screening across the 3d TM allows us to identify alloying trends with bandfilling and atomic size. For each binary TM phosphate we consider different levels of Li intercalation. Based on these DFT calculations we estimate the energy density, the volume expansion during intercalation, the intercalation voltage, and the thermal stability with respect to oxidation. Our calculations indicate that the energy density of the binary transition metal phosphates increase with bandfilling while the thermal stability of the compounds decreases.