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.


[1] B. Huang, Y. I. Jang, Y. M. Chiang, and D. R. Sadoway, “Electrochemical evaluation of LiCoO2 synthesized by decomposition and intercalation of hydroxides for lithium-ion battery applications,” J. Appl. Electrochem. 28, 1365–1369 (1998).

[2] L. Wu, J. Zhang, “Ab initio study of anisotropic mechanical properties of LiCoO2 during lithium intercalation and deintercalation process,” J. Appl. Phys. 118, 225101 (2015).

[3] W.-S. Yoon, K.-B. Kim, M.-G. Kim, M.-K. Lee, H.-J. Shin, J.-M. Lee et al., “Oxygen contribution on Li-ion intercalation-deintercalation in LiCoO2 investigated by O K-edge and Co L-edge x-ray absorption spectroscopy,” J. Phys. Chem. B 106, 2526–2532 (2002).

[4] H. Wang, Y. I. Jang, B. Huang, D. R. Sadoway, and Y. M. Chiang, “TEM study of electrochemical cycling-induced damage and disorder in LiCoO2 cathodes for rechargeable lithium batteries,” J. Electrochem. Soc. 146, 473–480 (1999).

[5] T. Motohashi, Y. Katsumata, T. Ono, R. Kanno, M. Karppinen, and H. Yamauchi, “Synthesis and properties of CoO2, the x ¼ 0 end member of the LixCoO2 and NaxCoO2 systems,” Chem. Mater. 19, 5063–5066 (2007).

[6] F. Xiong, H. J. Yan, Y. Chen, B. Xu, J. X. Le, and C. Y. Ouyang, “The atomic and electronic structure changes upon delithiation of LiCoO2: From first principles calculations,” Int. J. Electrochem. Sci. 7, 9390 (2012).

[7] Y. Qi, L. G. Hector, C. James, and K. J. Kim, “Lithium concentration dependent elastic properties of battery electrode materials from first principles calculations,” J. Electrochem. Soc. 161, F3010–F3018 (2014).

[8] R. P. Kumar Vedula, G. Bechtol, Benjamin. P. Haley, A. Strachan (2016), "nanoMATERIALS SeqQuest DFT," https://nanohub.org/resources/nmst_dft. (DOI: 10.4231/D3K931744).

[9] K.B. Panda, K.S. Ravi Chandran, “First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theory,” Acta Materialia 54, 1641–1657 (2006).

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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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