Description of Surface Energy Anisotropy for BCC Metals

Abstract

Surface energy anisotropy (SEA) has long been a hot topic in interface science as it has an important role in the interface/surface behaviours for crystalline phases. Most studies aim to determine the numerical values of the anisotropic surface energy in some particular orientations, but few investigate the whole orientation-dependent trend, or the morphology of the polar plot. The present work propose descriptions for SEA of both body centred cubic (BCC) and face centred cubic (FCC) metals by considering the interactions between an atom and its 1st, 2nd and 3rd nearest neighbouring (NN) atoms. The expression makes use of only three coefficients K1, K2 and K3 which are correspondent to the contribution of 1st, 2nd and 3rd NN interactions respectively. This allows estimation of surface energy for all crystallographic orientations if the values for (111), (100) and (110) orientations are provided. Matching of our model with modified analytical embedded-atom method (MAEAM) results demonstrates less than 0.5% average relative error. We also construct the polar plots of BCC metals based on our model and compare them with some other models.