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Issue 5, 2019
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Morphology evolution of magnesium facets: DFT and KMC simulations

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One of the crucial steps for the development of batteries is understanding the interface stability and morphological changes occurring during continuous stripping and deposition. In order to investigate the dependence of morphology evolution on surface orientation, we examine the energetics and growth mechanism on magnesium (0001), (10[1 with combining macron]0), (10[1 with combining macron]1), (11[2 with combining macron]0) and (11[2 with combining macron]1) surface orientations using density functional theory and kinetic Monte Carlo simulations. Workfunctions, surface, adsorption and interaction energies, diffusion barriers and k-rates for diffusion via hopping and exchange mechanisms are studied. The results provide a comprehensive relationship between these properties and morphology evolution. The latter shows strong dependence on the surface orientation, demonstrating the need for all commonly present facets to be studied, instead of focusing only on the most stable surface orientation.

Graphical abstract: Morphology evolution of magnesium facets: DFT and KMC simulations

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Publication details

The article was received on 03 Oct 2018, accepted on 21 Dec 2018 and first published on 21 Dec 2018

Article type: Paper
DOI: 10.1039/C8CP06171H
Citation: Phys. Chem. Chem. Phys., 2019,21, 2434-2442

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    Morphology evolution of magnesium facets: DFT and KMC simulations

    A. Kopač Lautar, D. Kopač, T. Rejec, T. Bančič and R. Dominko, Phys. Chem. Chem. Phys., 2019, 21, 2434
    DOI: 10.1039/C8CP06171H

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