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 Li_xCoO₂ 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," https://nanohub.org/resources/29268.

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1. batteries
2. density functional theory (DFT)
3. Elastic Properties
4. lithium ion batteries