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Theory of self-diffusion at and growth of Al(111)
Abstract
We studied the self-diffusion at clean, flat as well as stepped Al(111) surfaces using density-functional theory. There are two important steps on fcc(111) surfaces, typically labeled according to their {111} and {100} microfacets. We calculated the formation energies of these steps, and analyzed the diffusion perpendicular and parallel to them. We discuss the general profile of the diffusing-atom potential-energy surface and identify the role of ``normal'' hopping and exchange mechanisms of diffusion at steps. From these results the equilibrium shape of islands and the temperature dependence of the island shapes under growth conditions are predicted.
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Cited by
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Vandermause, J., Torrisi, S. B., Batzner, S., Xie, Y., Sun, L., Kolpak, A. M., & Kozinsky, B. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0283-z · Cited by 459
Self-diffusion barriers: possible descriptors for dendrite growth in batteries?
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Surface Self-Diffusion Behavior of a Pt Adatom on Wulff Polyhedral Clusters
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Metadata
- Authors
- Stumpf, R., & Scheffler, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1994-01-10
- Volume
- 72
- Issue
- 2
- Pages
- 254-257
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2016512473
- Cited by
- 232
- References
- 0
- FWCI
- 21.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- Stumpf, R., & Scheffler, M. (1994). Theory of self-diffusion at and growth of Al(111). Physical Review Letters. https://doi.org/10.1103/physrevlett.72.254
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