Discharge induced structural variation of simulated bulk Li1+xMn2O4 (0 ≤ x ≤ 1)

Abstract Synthesis of the bulk Li1+xMn2O4 (0 ≤ x ≤ 1) was simulated by using molecular dynamics approach, from amorphous precursors where crystallisation was confirmed by the sharpness of the radial distribution functions. The resulting structures in the range Li1+xMn2O4 (0 ≤ x ≤ 0.5) and Li2·00Mn2O4 appear to be highly crystalline. On the contrary Li1·75Mn2O4 is predicted as an intermediate multi-grained phase. Furthermore, the simulated XRDs of the latter have extensive peak broadening, whereas at lower and highest Li concentration the XRD peaks are narrow. The results are explained in terms of a transition from cubic to tetragonal spinel phases with enhanced Li content. Lastly, the XRDs suggest the evolution of composite or heterostructured bulk Li1+xMn2O4 during simulated synthesis which is modified by the discharge process.