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The mechanical properties of LiCoO under various Li concentrations and associated anisotropy have been systematically studied using the first principles method. During the lithium intercalation process, the Young's modulus,bulk modulus,shear modulus, and ultimate strength increase with increasing lithium concentration. Strong anisotropy of mechanical properties between a-axis and c-axis in LiCoO is identified at low lithium concentrations, and the anisotropy decreases with increasing lithium concentration. The observed lithium concentration dependence and anisotropy are explained by analyzing the charge transfer using Bader charge analysis, bond order analysis, and bond strength by investigating partial density of states and charge density difference. With the decrease of Li concentration, the charge depletion in the bonding regions increases, indicating a weaker Co-O bond strength. Additionally, the Young's modulus,bulk modulus,shear modulus, and toughness are obtained by simulating tensile tests. From the simulated stress-strain curves, LiCoO shows the highest toughness, which is in contraction with Pugh criterion prediction based on elastic properties only.


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