Berlin 2015 – scientific programme
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DS: Fachverband Dünne Schichten
DS 24: Metal substrates: Structure, epitaxy and growth (joint session with O)
DS 24.6: Talk
Wednesday, March 18, 2015, 11:45–12:00, MA 042
Surface self-diffusion of the battery anode materials lithium, sodium and magnesium studied using DFT — •Markus Jäckle1, 2 and Axel Groß1, 2 — 1Helmholtz Institut Ulm - Elektrochemische Energiespeicherung, 89069 Ulm, Germany — 2Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany
Lithium, sodium and magnesium represent rather interesting anode materials for next-generation batteries. These metals vary in their tendency to form dendrites which represent a hazard as their formation can lead to short-circuits during battery operation. As metal growth processes are intimately linked to diffusion, we have studied the self-diffusion properties of the metals in order to understand the differences in their tendency towards dendrite formation.
According to our calculations, self-diffusion of Mg is much faster than the one of Li or Na on the energetically most stable surface terminations [1]. These results can be connected to the fact that Mg is an hcp metal, whereas Li and Na are bcc metals. In addition, we have determined the interaction between adatoms of these metals. We will discuss the relevance of our findings for the understanding of the dendrite growth on battery anodes. Furthermore, we will address first attempts to assess the influence of the electrochemical environment on metal diffusion properties.
[1] M. Jäckle and A. Groß, J. Chem. Phys. 141, 174710 (2014).