Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system

Fantai Kong; Roberto C Longo; Chaoping Liang; Yifan Nie; Yongping Zheng; Chenxi Zhang; Kyeongjae Cho

doi:10.1088/1361-648X/aa9420

Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system

J Phys Condens Matter. 2017 Nov 29;29(47):475903. doi: 10.1088/1361-648X/aa9420.

Authors

Fantai Kong¹, Roberto C Longo, Chaoping Liang, Yifan Nie, Yongping Zheng, Chenxi Zhang, Kyeongjae Cho

Affiliation

¹ Materials Science & Engineering Department, The University of Texas at Dallas, Richardson, TX 75080, United States of America.

PMID: 29039739
DOI: 10.1088/1361-648X/aa9420

Abstract

To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO₂. A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li₂CoO₂ and Li-deficient LiCo₂O₄ compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.