Step profiles predicted with the modified point-ion model for eight face-centered- and body-centered-cubic surfaces

Abstract

Calculations of the multilayer relaxation of several open fcc and bcc surfaces have been carried out with the modified point-ion model that was shown earlier to provide satisfactory agreement with experiment for aluminum and iron. The surfaces considered here are the fcc {211}, {311}, {411}, {511}, and the bcc {210}, {310}, {410}, {510}, which have ordered step structures and different roughnesses. The relaxation values are given both in a surface-adapted coordinate system and in the bulk-crystal coordinate system; they are displayed in the form of step-profile distortions. The general trend confirms the edge-atom depression reported earlier by other authors and reveals an overall smoothing of the step profiles. © 1987 The American Physical Society.