Crystal Structure Influences Migration along Li and Mg Surfaces.

Røe, Ingeborg Treu; Selbach, Sverre M; Schnell, Sondre Kvalvåg

Røe, Ingeborg Treu; Selbach, Sverre M; Schnell, Sondre Kvalvåg.

Afiliación

Røe IT; Department of Materials Science and Engineering, Norwegian University of Science and Technology, NTNU, NO-7491 Trondheim, Norway.
Selbach SM; Department of Materials Science and Engineering, Norwegian University of Science and Technology, NTNU, NO-7491 Trondheim, Norway.
Schnell SK; Department of Materials Science and Engineering, Norwegian University of Science and Technology, NTNU, NO-7491 Trondheim, Norway.

J Phys Chem Lett ; 11(8): 2891-2895, 2020 Apr 16.

Article en En | MEDLINE | ID: mdl-32208701

RESUMEN

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.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2020 Tipo del documento: Article País de afiliación: Noruega Pais de publicación: Estados Unidos

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