Electrochemical characteristics of LiNi0.9Co0.1O2 synthesized at 800°C from the different combinations of carbonates and oxides

Vibrational Entropy Contribution to Mixing Free Energy of Ni-Rich LiNi1-y Co y O2

“…The layered pseudo-binary NC alloy LiNi 1−y Co y O 2 , as well as the closely related Al-alloyed pseudo-ternary NCA (and the Mnalloyed NCM), are candidate cathode materials for lithium-ion batteries. 1 The electrochemical performance of these materials is influenced by their atomic ordering, and their phase equilibria are therefore of interest. First-principles density functional theory has achieved remarkable accuracy in simulations of structural, thermodynamic, and electronic properties of NCA, NCM and other battery materials.…”

“…Synthesis of layered lithium-transition-metal oxide cathode materials typically involves calcination at elevated temperatures, 1 followed by cooling, during which atomic order is thought to be frozen-in at temperatures not much lower than T f ∼ 800 deg C. It is assumed here that the relevant temperature range to assess phase equilibria for many layered cathode materials of interest is ∼800 deg C, as discussed further in the following section. Ordering at lower temperatures, however, has been observed for some NCM compositions, 3 (and references cited therein).…”