MSE 2016 - Full Program

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Oral Poster

Diffusion properties of anode metals studied using DFT: growth phenomena and the effect of an electric field

Thursday (29.09.2016)
10:33 - 10:36
Part of:
Session Chair

Session E04.1: Energy materials and advanced ceramics
Belongs to:
Symposium E04: Atomistic to Mesoscale Modelling and Characterization of Materials for Energy Applications

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 behaviour, we have extended our initial theoretical first-principles study of the self-diffusion properties of lithium, sodium and magnesium [1], in order to enhance our understanding of a possible explanation for this phenomenon which may help in avoiding battery failure due to dendrite growth.

According to our calculations, the previously established picture of an inhomogeneous lithium surface and a homogeneous magnesium 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 very small.

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

Markus Jäckle
Helmholtz Institute Ulm (HIU)
Additional Authors:
  • Prof. Dr. Axel Groß
    Ulm University