The calculation of the surface energy of high-index surfaces in metals at zero temperature

We used the molecular dynamics simulation with interatomic potentials of the embedded atom method to calculate the high-index surface energies of the surfaces containing the (0 0 1) axis or (-1 1 0) axis in f.c.c. metal Al, Cu and Ni at zero temperature. We generalized an empirical formula based on structural unit model for high-index surfaces and present some new formulas that can be used to estimate the surface energy and structural feature of high-index surfaces very well. The results show that the closest surfaces have the lowest surface energy and the surface energies of the closest (111) surface and the next closest (110), (100) surfaces are the extremurn on the curve of surface energy versus orientation angle. We also calculated the b.c.c. metal Fe and obtained a similar result. The difference is that in the b.c.c. metal the surface energies of the closest (110) surface and the next closest (10 0), (112) surfaces are the extremum on the curve of surface energy versus orientation angle. The results of theoretical simulation and the empirical formula consist well with the experiment data. (C) 2003 Elsevier B.V. All rights reserved.