First-principles determination of equilibrium crystal shapes for metals at<i>T</i>=0

Abstract

We propose a simple method to evaluate the energies of ideal metal surfaces as a function of orientation based on cluster energy expansion. By symmetry only clusters with even-number corners will be present. It is found that the energy expansion converges rapidly and in most cases can be truncated at the pair interaction level. The parameters can be determined from a limited number of low-index surface energies obtained from first-principles calculations. The equilibrium crystal shape at T=0 is then predicted and the step energy on major facets is derived for some fcc metals.