The possible occurrence of either a charge-density-wave or a Kohn anomaly is governed by the presence of Fermi-surface nesting and the subtle interaction of electrons and phonons. Recent experimental ...and theoretical investigations suggest such an effect for the hydrogen covered Mo and W(110) surfaces. Using density-functional theory we examine the electronic structure and the electron-phonon coupling of these systems. Besides good agreement with the experimental phonon frequencies our study provides a characterization and quantitative analysis of an unusual scenario determining the electronic, vibrational, and structural properties of these surfaces.
Surfaces which do not exhibit surface melting below the melting point (nonmelting surfaces) have been recently observed to sustain a very large amount of overheating. We present a theory which ...identifies a maximum overheating temperature, and relates it to other thermodynamical properties of the surface, in particular to geometrical properties more readily accessible to experiment. These are the angle of partial wetting, and the nmelting-induced faceting angle. We also present molecular dynamics simulations of a liquid droplet deposited on Al(111), showing lack of spreading and partial wetting in good agreement with the theory. PACS numbers: 68.10.Cr, 68.45.Gd, 61.50.Jr
The contrasting melting behavior of different surface orientations in metals
can be explained in terms of a repulsive or attractive effective interaction
between the solid-liquid and the liquid-vapor ...interface. We show how a crucial
part of this interaction originates from the layering effects near the liquid
metal surface. Its sign depends on the relative tuning of layering oscillations
to the crystal interplanar spacing, thus explaining the orientational
dependence. Molecular dynamics recrystallization simulations of Au surfaces
provide direct and quantitative evidence of this phenomenon.
The contrasting melting behavior of different surface orientations in metals can be explained in terms of a repulsive or attractive effective interaction between the solid-liquid and the liquid-vapor ...interface. We show how a crucial part of this interaction originates from the layering effects near the liquid metal surface. Its sign depends on the relative tuning of layering oscillations to the crystal interplanar spacing, thus explaining the orientational dependence. Molecular dynamics recrystallization simulations of Au surfaces provide direct and quantitative evidence of this phenomenon.
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