Diffusion of lithium in titanium oxide

Titanium oxide has generated interest lately as a promising anode candidate for use in lithium-ion batteries. ~We report first principles calculations on the mobility of lithium atoms in both crystalline and amorphous phases of titanium oxide. ~Density functional theory calculations of structural properties and diffusion energy barriers are combined with rate theory and a lattice gas model to study diffusion of lithium over a range of concentrations. ~A summary of results, including significant differences in the mobility between amorphous and crystalline phases, will be presented and discussed.