Influence of Local Volume Forces on Surface Relaxation of Pure Metals and Alloys: Applications to Ni, Al, Ni sub 3 Al

摘要

We present an analysis of the relative influence of the interatomic potential, lattice structure and defect symmetry on the calculated and measured distortion for the free surfaces of alloys and pure metals. In particular, the effect of using local ''volume'' dependent interactions is studied, as opposed to simple pair interatomic forces. The dependence of the relaxation on the lattice structure is examined by comparing pure metals with ordered alloys. A Green function method for surface relaxation is presented and used for the above analysis as well as for studying the influence of different surface symmetries. Examples based on computer simulation of Ni, Al and Ni sub 3 Al for some surface orientations are presented. (author). 33 refs, 4 figs. (Atomindex citation 19:052607)