Monte-Carlo study of a model for the roughening transition of high-index crystal faces

A simple terrace-step-kink model is studied using Monte-Carlo techniques. In the nearly isotropic case where the energy to form a kink within a step, W0, is equal to the energy to shift a step by one interatomic spacing, wn, the roughening transition is determined numerically in accordance with the Kosterlitz-Thouless theory. In the anisotropic case, wn≪W0, results can be related to atomic beam-diffraction experiments on Cu(1,1,3). Additional evidence for a roughening transition of that face is given; the transition, however, seems to occur at a temperature somewhat higher than has been previously anticipated. © 1986 Springer-Verlag.