Molecular Dynamics Simulation Of The Surface Energies And Structure Of High-index Surfaces In Metals

The properties of high miller index surface in metals are important topic and need to be further studied in surface science. At present, the studies on this field focus mainly on the surface geometry structure. The surface properties of high miller index surface of metals were studies by using the molecular dynamics method, the ab initio quantum mechanical molecular dynamics simulations. By using the molecular dynamics combining the EAM potential, we calculated the surface energy of some high miller index surfaces belong to the (001) to (111) and (001) to (110) in Al, Cu ,Ni and Fe. We also developed several experiential formula based on structural unit model for high-index surfaces, which can give an estimate of the energies of the high-index surfaces if the value of surface energy of (001), (110) or (111) are known. We also give a general formula that can unite the seprated experiential formulas together. The calculation result shows that the closest surfaces have the lowest surface energies and the surface energies of the closest surfaces and the closer surfaces are the extremum of the surface energies function of orientation angle. The theoretical simulation result, formulation calculation result and experiment data are consistent well to each other. In addition, we also calculated the surface energy of Al and Cu at different temperatures.