Figure 2: Stability and lithiation of Li2TiO3 coating.
From: High-throughput computational design of cathode coatings for Li-ion batteries
(a) Ternary Li–Ti–O phase diagram obtained from the OQMD, where the stable and unstable phases are shown as circles and crosses, respectively. Compounds marked as a,b,c,d,e correspond to Li2TiO3, Li4Ti5O12, Li4TiO4, LiTi2O4 and LiTiO2, respectively. The O2 chemical potential corresponds to T=298 K and P=1 atm. Dotted-line shows the lithiation path of Li2TiO3, and the first phase region along this path is highlighted with bold tie-lines. The corresponding voltage profile of Li2+xTiO3 as a function of x along this path is given in b, where the arrow points at the highest voltage step; that is, the discharge potential criterion (Ed) of this coating candidate as we use in the framework.
