Abstract
Molecular dynamics simulations incorporating a many-body (glue) potential have been used to investigate the atomic structure and dynamics of the Pb(110) surface in the range from room temperature up to the bulk melting point. The Pb (110) surface starts to disorder approximately at 360 K via the generation of vacancies and the formation of an adlayer. At about 520 K we observe the onset of a quasiliquid region at the surface, which exhibits liquid-like energetic, structural and surface properties. The disordering is enhanced in the direction parallel to the close-packed rows. While losing long range order, the two outermost quasiliquid layers retain a considerable degree of short range order. The solid-liquid (S-1) interface exhibits fluctuating atomic-scale (111) facets. The thickness of the quasiliquid film grows logarithmically for T > 520 K in agreement with expectations from the Landau-Ginzburg theory, and in close correspondence with well-established experimental data.
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Landa, A., Häkkinen, H., Barnett, R.N. et al. Molecular Dynamics Study of Disordering and Premelting of the Pb(110) Surface. MRS Online Proceedings Library 355, 227–232 (1994). https://doi.org/10.1557/PROC-355-227
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DOI: https://doi.org/10.1557/PROC-355-227