Liquid-drop model for crystalline metals: Vacancy-formation, cohesive, and face-dependent surface energies.

Abstract

The energy of a metallic crystal is expressed as a sum of volume, surface, and curvature terms. The fully self-consistent solution of a simplified problem shows that, in the absence of shell-structure effects, this expression can be accurate even for atomic-scale properties. Thus the liquid-drop model, originally developed for finite systems (nuclei), may actually be more appropriate for infinite ones (metals). First applications are made to the face dependence of the surface energy and to monovacancy-formation and cohesive energies. Predictions of the model may be tested by experiment or by fully self-consistent Kohn-Sham calculations.