Atomic-scale insights on grain boundary segregation in a cathode battery material (2506.13940v1)

Abstract: The grain boundary segregation of the Co-free pristine spinel LiNi0.5Mn1.5O4 cathode material has been studied by transmission electron microscopy and atom probe tomography. The segregation of Mn and the depletion of Ni at grain boundaries was observed by electron energy loss spectroscopy. These observations were also confirmed by atom probe tomography at other grain boundaries, which also revealed segregation of O and depletion of Li at grain boundaries. In addition, both methods revealed the occurrence of grain boundary segregation of Na, which is an impurity. Finally, segregation of O and Mn and a depletion of Li are also observed at dislocations. This observation has the potential to provide further support for the segregation behavior at the grain boundaries of this cathode material. These near-atomic-scale observations provide new insights that can be used to improve the synthesis and efficiency of Li-ion battery materials.