Defect process and lithium diffusion in Li₂TiO₃

Lithium metatitanate, Li₂TiO₃, is a material that is being considered for the breeder blanket region of fusion reactors, and as a cathode material in lithium batteries. We employ atomistic simulations to study the point defect processes and lithium diffusion in Li₂TiO₃. It is calculated that the activation energy of migration of Li ions via the vacancy mechanism is 0.51 eV along the ab plane. The energetically favorable intrinsic defect type is Li Frenkel (1.25 eV/defect). This is important as the formation of Li vacancies is required as they act as vehicles for Li diffusion in the vacancy mechanism. The solution of trivalent dopants can contribute further Li vacancies, however, the synthesis routes should be determined experimentally.