MODELING SURFACE RECONSTRUCTIONS WITH GLUE HAMILTONIANS

Atomistic modelling of metals using semi-empirical potentials has prov ed to be a useful tool for the understanding of material properties. I t is therefore important to collect information about the success and limitations of potentials that are commonly used. A stringent test for 'glue' models of face-centred cubic metals is their prediction or oth erwise of surface reconstructions. In this paper the stabilities of su ch surface reconstructions for metals modelled by certain glue potenti als are determined and the results compared with previous calculations and experiment. Of the two types of model considered, one (due to Tos atti and coworkers) is more successful at predicting contractive surfa ce reconstructions and surface energies, while the other type (due to Sutton and Chen) is found to be better at predicting microfaceting rec onstructions and step roughening. The differences in behaviour between the two types of model are discussed in terms of the details of the p otentials.