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

doi:10.1063/1.4817763

Low energy structures of lithium-ion battery materials Li(Mn _xNi_xCo_1-2x)O₂ revealed by first-principles calculations

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

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

A long-standing issue regarding the low energy structures for the partially disordered cathode materials Li(Mn_xNi_xCo _1-2x)O₂ has been probed by first-principles calculations. It is found that the transitional metals Mn, Ni, and Co in Li(Mn _xNi_xCo_1-2x)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 language	English (US)
Article number	053903
Journal	Applied Physics Letters
Volume	103
Issue number	5
DOIs	https://doi.org/10.1063/1.4817763
State	Published - Jul 29 2013

All Science Journal Classification (ASJC) codes

Physics and Astronomy (miscellaneous)

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10.1063/1.4817763

Cite this

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

abstract = "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.",

author = "Shunli Shang and Yi Wang and Wang, {William Y.} and Huazhi Fang and Liu, {Zi Kui}",

note = "Funding Information: This work was funded by the Office of Naval Research (ONR) under the Contract No. N0014-07-1-0638 and the National Science Foundation (NSF) through Grant Nos. DMR-1006557 and CHE-1230924. First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University, and partially on the resources of NERSC, which is supported by the Office of Science of the US Department of Energy under the Contract No. DE-AC02-05CH11231.",

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AU - Fang, Huazhi

AU - Liu, Zi Kui

N1 - Funding Information: This work was funded by the Office of Naval Research (ONR) under the Contract No. N0014-07-1-0638 and the National Science Foundation (NSF) through Grant Nos. DMR-1006557 and CHE-1230924. First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University, and partially on the resources of NERSC, which is supported by the Office of Science of the US Department of Energy under the Contract No. DE-AC02-05CH11231.

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