DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process

By Lingbin Meng1, Alejandro Strachan2

1. IUPUI 2. Purdue University

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Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithium-ion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the ratio decreases with increasing lithium concentration, indicating that the anisotropic elastic behavior of LixCoO2 will be alleviated with higher lithium concentration. In addition, a comparison between GGA and LDA is conducted by comparing the predicted elastic constants of the same structure. LDA predicts larger elastic constants, indicating that it tends to predict harder bond than GGA.


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Researchers should cite this work as follows:

  • Lingbin Meng; Alejandro Strachan (2018), "DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process," http://nanohub.org/resources/29268.

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