MOLECULAR DYNAMICS SIMULATION OF THE SURFACE ENERGIES OF HIGH-INDEX SURFACES IN METALS

Interatomic potentials of the embedded atom (EAM) type and molecular dynamics simulation are used to calculate the surface energies of the high--index surfaces containing the [001] or [110] zone axis in Al, Cu and Ni. Two empirical formulas are developed based on structural unit model for high--index surfaces. The calculation result shows these formulas can be used to give an estimation of the energies of the high--index surfaces. The closest packed surfaces have the lowest surface energy and the surface energies of the closest surface (111) surface and the next closest surfaces (110) and (100) surfaces are the extremum on the curve of surface energy versus orientation angle. Both the theoretical simulation results and the empirical formula calculation results consist with the available experiment data.