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Failure Analysis of Batteries Using Synchrotron-based Hard X-ray Microtomography
Published on: August 26, 2015
Influence of electric fields on metal self-diffusion barriers and its consequences on dendrite growth in batteries
1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany and Helmholtz Institut Ulm (HIU) Electrochemical Energy Storage, 89069 Ulm, Germany.
Abstract:
Based on the results of periodic density functional theory calculations, we have recently proposed that the height of self-diffusion barriers can serve as a descriptor for dendrite growth in batteries [M. Jäckle et al., Energy Environ. Sci. 11, 3400 (2018)]. However, in the determination of the self-diffusion barriers, the electrochemical environment has not been taken into account. Still, due to the presence of electrical double layers at electrode/electrolyte interfaces, strong electric fields can be present close to the interfacial region. In a first step toward including the electrochemical environment, we have calculated barriers for terrace-diffusion on lithium, magnesium, and silver surfaces and across-step self-diffusion on lithium in the presence of electric fields. Whereas the electric field effect is more pronounced on a stepped surface than on flat terraces, overall we find a negligible influence of electric fields on self-diffusion barriers which we explain by the good screening properties of metals.
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