Modelling of surface energies of elemental crystals

作者:Jiang Q*; Lu HM; Zhao M
来源:Journal of Physics: Condensed Matter , 2004, 16(4): 521-530.
DOI:10.1088/0953-8984/16/4/001

摘要

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 Al-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.