Parametrization of modified embedded-atom-method potentials for Ph, Pd, Ir, and Pt based on density functional theory calculations, with applicationsto surface properties - art. no. 165106

A scheme to obtain modified embedded-atom-method (MEAM) potentials from den sity functional theory calculations for fee metals has been developed. This scheme is applied to the platinum-group metals Rh, Pd, Ir, and Pt. Bulk an d surface properties, including surface reconstructions and self-diffusion barriers, are calculated with these MEAM potentials and are compared with a vailable experimental data. The potentials are able to predict the (100)-(1 x 5) hexagonal and (110)-(1 x 2) missing row surface reconstructions of Ir and Pt as well as their absence on Rh and Pd. Also, the physical interpret ation of the MEAM and related models is addressed, linking it to the bond-o rder conservation principle. With the help of the latter, it is shown that the MEAM has a solid theoretical base and is able to give straightforward r elations between such properties as the vacancy formation energy and the oc currence of the (1 x 5) surface reconstruction on the (100) surface.