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INDIAN INSTITUTE OF TECHNOLOGY ROORKEE
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ENERGY STORAGE LABORATORY
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"Computational Methods to Analyze Lithium Ion Electrode."

Computational methods include Density Function Theory (DFT) simulations which can predict specific charge capacity, cell voltage, Density of states (DOS), diffusion pathways, structural changes during cycling etc. This can provide a beforehand understanding of the performance of an electrode as well as qualitative analysis during cycling. Common DFT simulation software packages are VASP,CASTEP etc. DFT simulations coupled with experimental observation completes the analysis of an electrode.

Figure: DFT simulated voltage Vs. discharge capacity for CdMn2O4