Simulated studies of Li-Mn-O hetersotructured nanoparticles on lithiation

Simulated amorphisation and recrystallization (A+R) technique is employed to synthesise Li-Mn-O nanoparticles, particularly those in the range of 3000 atoms, which are amenable to linear scaling DFT methods. The A+R method has been previously successfully used to study nanostructures of MnO₂ [1], with composite structures. The discharge cycling process of the nanoparticle was simulated by lithiating the Li-Mn-O composite nanoparticle at different lithium concentrations. Each nanoparticle was characterized by interrogating their radial distribution functions (RDFs) and simulated X-ray diffraction patterns (XRDs). Furthermore, the structural changes with lithiation were visualised and details of various defects, including grain boundaries could be observed from microstructures. The presence of layered and spinel components were also noted and validated by XRDs. In the future, the simulated structures will be used to voltage profiles using linear scaling DFT methods.
1. Sayle, T.X.T, Kgatwane K., Ngoepe P.E. and Sayle D.C., J. Mater. Chem. A 4, 6456 (2016).