Journal Article

PreJuSER-49539

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Orientation-dependent surface and step energies of Pb from first principles

Yu, D. ; Bonzel, D. I.FZJ* ; Scheffler, M.

2006
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10805  doi:10.1103/PhysRevB.74.115408

Abstract: The orientation-dependent surface energies of 35 low-index and vicinal Pb surface orientations, located in the [001], [(1) over bar 10], and [01 (1) over bar] zones, have been calculated by density-functional theory within the local-density approximation. The highest surface energy anisotropies in these zones are at the (210), (110), and (311) directions. Surface relaxation decreases the surface energy anisotropy significantly. For misorientations smaller than 12 degrees the (projected) surface energy in a given zone increases linearly with step density, while curvature is found at higher misorientations, indicative of repulsive step-step interactions. These results are fully consistent with the orientation-dependent surface energy predicted by the statistical mechanics of the terrace-step-kink model of vicinal surfaces. The step formation energies and surface and step relaxation energies are derived and analyzed. There is good agreement with available experimental data. The calculated surface energies in eV/atom correlate linearly with the number of broken surface bonds. Deviations from perfect linearity are found to be essential for a proper description of the equilibrium crystal shape of Pb.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Institut für Grenzflächen und Vakuumtechnologien (ISG-3)

Research Program(s):

1. Kondensierte Materie (P54)

Appears in the scientific report 2006
Notes: Nachtrag

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