Calculation of the Surface Binding Energy in Nickel-Palladium Alloys Using Molecular Dynamics Simulation

The surface binding energy of atoms in solids is an important parameter for sputtering under ion beam irradiation. In case of multicomponent materials sputtering, such as alloys, the ratio of the alloy components’ surface binding energies determines the preferential sputtering process. In this paper the surface binding energy of atoms in the NixPdy alloys with various stoichiometry is calculated using molecular dynamics simulation. The surface binding energy dependency on the alloy components’ concentrations is shown. The surface binding energy temperature dependencies and the binding energy for the atoms of the second atomic layer are also calculated.