Defect Properties and Lithium Incorporation in Li2ZrO3

Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on classical pair-wise potentials to examine defect energetics, diffusion Li-ions, solution dopants. The Li-Frenkel lowest energy process. Li-Zr anti-site cluster slightly higher than Li-Frenkel. Li-ion diffuses along c axis with activation 0.55 eV agreeing experimental values. most favorable isovalent dopants Li Zr sites were Na Ti respectively. formation additional this can be processed by doping Ga site. Incorporation was studied using density functional theory simulation. incorporation exoergic respect isolated gas phase Li. Furthermore, semiconducting nature LZO turns metallic upon incorporation.