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Regensburg 2016 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 49: Metal Substrates: Structure, Adsorption and Growth

O 49.3: Poster

Dienstag, 8. März 2016, 18:15–20:30, Poster E

Diffusion properties of lithium studied using DFT: growth phenomena and the effect of an electric field — •Markus Jäckle1,2 and Axel Gross1,21Helmholtz Institut Ulm - Elektrochemische Energiespeicherung, 89069 Ulm, Germany — 2Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

The formation of dendrites poses a big problem in batteries and can lead to short-circuits during battery operation. As metal growth processes are intimately linked to diffusion, we have extended our initial theoretical first-principles study of the self-diffusion properties of lithium [1], in order to enhance our understanding of a possible explanation for this phenomenon which may help avoiding battery failure due to dendrite growth.

According to our calculations, the previously established picture of an inhomogeneous lithium surface [1] is correct. The new results further suggest that the (011) surface of lithium may have an important role in facilitating the growth of dendrites and that the effect of an electric field on lithium self-diffusion is rather small.

[1] M. Jäckle and A. Groß, J. Chem. Phys. 141, 174710 (2014).

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