Crystal Structure Influences Migration along Li and Mg Surfaces
Peer reviewed, Journal article
MetadataVis full innførsel
OriginalversjonThe Journal of Physical Chemistry Letters. 2020, 11, 2891-2895 10.1021/acs.jpclett.0c00819
Dendrite formation on Li metal anodes hinders commercialization of more energy-dense rechargeable batteries. Here, we use the migration energy barrier (MEB) for surface transport as a descriptor for dendrite nucleation and compare Li to Mg. Density functional theory calculations show that the MEB for the hexagonal close-packed structure is 40 and 270 meV lower than that of the body-centered cubic structure for Li and Mg, respectively. This is suggested as a reason why Mg surfaces are less prone to form dendrites than Li. We show that the close-packed facets exhibit lower MEBs because of smaller changes in atomic coordination during migration and thereby less surface distortion.