264
Atomistic Perspectives on Mechanical Properties of Nanoporous Li-Mn-O Cathode upon Li-Intercalation

Wednesday, 6 March 2019
Areas Adjacent to the Forum (Scripps Seaside Forum)
R. S. Ledwaba, B. Shibiri, and P. E. Ngoepe (University of Limpopo)
Atomistic modeling plays a vital role in advancement and understanding of microstructural evolution and mechanical properties of electrode materials. We present progress in the simulated synthesis of Li-Mn-O nanoporous electrode materials, from an atomic perspective during which the amorphization and recrystallization technique has been employed. The effect of lithiation on structural integrity and intercalation host capability of the LMO electrode are investigated under the NST ensemble. Evolution of a composite structured material is captured on the microstructures snapshots and XRD graphs, particularly co-existing formation of spinel and layered components. The nanoporous materials crystallize successfully although multiple grains are observed for Li1.75Mn2O4 (nanoporous structure corresponding to cubic lattice boxes of side lengths 67 Å and 75 Å) and subsequently yield a single crystals for Li2Mn2O4. However, this is not inherent on nanoporous 69 Å with the same concentration. Intercalation induced volume changes are observed during simulation of the discharge process, specifically when the lithium content in the system is increased above 75% (Li1.5Mn2O4). The nanoporous material contracts inwardly and such accommodative nature may be attributed to flexing/relaxation into its pore/channel, unlike in the bulk structure, which suffers from drastic volume expansion. It is imperative to exclusively note the single crystallinity of the nanoporous (69 Å), that potentially contributes to the retention of yield strength unlike in the case of nanoporous (67 and 75 Å), where the simulations reveal that Li intercalation weakens the systems as the yield stresses (particularly for Li1.75Mn2O4), are reduced with gradual lithium intercalation into the lattice.