N. Ohba1,2, S. Ogata2, T. Tamura2, S. Yamakawa1, R. Asahi1
CMES-Computer Modeling in Engineering & Sciences, Vol.75, No.3&4, pp. 247-266, 2011, DOI:10.3970/cmes.2011.075.247
Abstract Understanding the stress dependence of Li diffusivity in the Li-graphite intercalation compound (Li-GIC) that has been used in the Li-ion rechargeable battery as a negative electrode, is important to search for better conditions to improve the power performance of the battery. In the Li-GIC, the Li ion creates a long-ranged stress field around itself by expanding the inter-layer distance of the graphite. To take into account such a long-ranged stress field in the first-principles simulation of the Li diffusion, we develop the hybrid quantum (QM)-classical (CL) simulation code. In the hybrid code, the QM region selected adaptively around the Li… More >
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