Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles |
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Authors: | Thomas D. Daff Iman Saadoune Nora H. de Leeuw |
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Affiliation: | a School of Crystallography, Birkbeck College, University of London, Malet Street, London WC1E 7HX, UK b Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK c Laboratoire LM2N, UMR CNRS 7070, Universite Pierre et Marie Curie, Bat F, 4 Place Jussieu 75005 Paris, France |
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Abstract: | We have studied the structures and stabilities of copper nano-particles and the melting properties of copper surfaces using interatomic potential-based molecular dynamics simulations, where the (1 1 1) surface has been shown to be the most stable in terms of surface energy and melting behaviour. Low energy shapes of nano-particles are influenced by the surfaces present and therefore have a higher proportion of (1 1 1) surface. The effect of surface structure on stability becomes less marked as the size of the nano-particle is increased. Melting is observed to occur below the bulk melting temperature in all the surfaces investigated, at increasingly lower temperatures from the (1 1 1), (1 0 0), (1 1 0) down to the (2 1 0) surface, confirming their order of decreasing stability. The melting processes of defective close-packed copper surfaces were also simulated. Steps, kinks, and facets were all shown to accelerate the melting of the surfaces. The melting is shown to initiate at the site of the defect and the results demonstrate that it is the low-coordinated atoms, at the step edge or kink, that are more mobile at lower temperatures. These features facilitate surface melting even further below the melting temperature than was observed for the perfect surfaces. Furthermore, facets of (1 0 0) surface were shown to be unstable even at moderate temperatures on the close-packed surface. |
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Keywords: | Surface melting Surface structure, morphology, roughness, and topography Nano-particles Surface defects Copper Computer simulations Molecular dynamics |
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