Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 87: Metal Substrates: Structure, Epitaxy and Growth

O 87.5: Vortrag

Donnerstag, 23. März 2017, 11:45–12:00, WIL C307

Diffusion properties of lithium and magnesium 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 significant problem with respect to the performance and safety of batteries as it can lead to short-circuits during battery operation. Metal growth processes are intimately linked to diffusion behaviour. Therefore, we have extended our initial theoretical first-principles study of the self-diffusion properties of lithium, sodium and magnesium [1] by investigating a broader variety of diffusion processes. Thereby we intend to contribute to a better understanding of this phenomenon which may help avoiding battery failure due to dendrite growth.

According to our new calculations, the previously established picture of an inhomogeneous lithium surface and a homogeneous magnesium surface [1] is still correct. Our new results suggest a significant influence of the across-step diffusion barrier, which will be elucidated in the presentation.

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

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