A long-standing issue regarding the low energy structures for the partially disordered cathode materials Li(MnxNixCo 1-2x)O2 has been probed by first-principles calculations. It is found that the transitional metals Mn, Ni, and Co in Li(Mn xNixCo1-2x)O2 follow the maximum entropy probability distribution (MEPD), instead of the random distribution, according to the distributions of the minimal partial radial distribution functions and the correlation functions. Here, the MEPD is proposed to understand the low energy structures of the partially disordered lithium-ion battery materials.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy (miscellaneous)