4 years ago

Quantum-chemical modeling of lithium removal from lithium–silicon–silicon carbide composite

V. M. Volokhov, T. S. Zyubina, Yu. A. Dobrovol’skii, A. S. Zyubin


The quantum-chemical modeling of the delithiation-induced reorganization of a Li m Si n layer applied to the surface of nitrogen-doped silicon carbide is performed by means of non-empirical molecular dynamics in the frame of the gradient-corrected density functional method with the goal for finding promising anode materials for lithium ion batteries. The ratios Li/Si are considered from 8/3 to 1/4. Partial removal of lithium atoms from the surface of the Li m Si n layer and annealing at a moderate temperature (400 K) is found to recover rapidly (as soon as within 10 ps) the uniform metal distribution over the layer when the ratio Li/Si is at least 3/4. At lower values of this ratio, the equalization slows down dramatically.

Publisher URL: https://link.springer.com/article/10.1134/S0036023617090212

DOI: 10.1134/S0036023617090212

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