Low energy structures of lithium-ion battery materials Li(Mn xNixCo1-2x)O2 revealed by first-principles calculations

Shunli Shang, Yi Wang, William Y. Wang, Huazhi Fang, Zi Kui Liu

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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.

Original languageEnglish (US)
Article number053903
JournalApplied Physics Letters
Issue number5
StatePublished - Jul 29 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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