Modelling of surface energies of elemental crystals

Abstract

A simple formula without any free parameter is established to estimate surface energies of elemental metals of low-index surfaces, which is developed by modifying the classic broken-bond rule. The predicted results of the formula for 52 A1–A4 and sc elemental crystals are in agreement with experimental results and the first-principles calculations although deviations are present for several divalent sp metals.