Modelling surface reconstructions with glue Hamiltonians

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Abstract
Atomistic modelling of metals using semi-empirical potentials has proved to be a useful tool for the understanding of material properties. It 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 otherwise of surface reconstructions. In this paper the stabilities of such surface reconstructions for metals modelled by certain glue potentials are determined and the results compared with previous calculations and experiment. Of the two types of model considered, one (due to Tosatti and coworkers) is more successful at predicting contractive surface reconstructions and surface energies, while the other type (due to Sutton and Chen) is found to be better at predicting microfaceting reconstructions and step roughening. The differences in behaviour between the two types of model are discussed in terms of the details of the potentials.