Crystal Structure Influences Migration along Li and Mg Surfaces.

ABSTRACT: 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.

SUBMITTER: Roe IT 

PROVIDER: S-EPMC7311081 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature