Molecular-dynamics simulations of collisions between energetic clusters of atoms and metal substrates

Horngming Hsieh, R. S. Averback, Harrell Sellers, C. P. Flynn

Research output: Contribution to journalArticlepeer-review


The collisional dynamics between clusters of Cu, Ni, or Al atoms, with energies of 92 eV to 1.0 keV and sizes of 4 to 92 atoms, and substrates of these same metals were studied using molecular-dynamics computer simulations. A diverse behavior was observed, depending sensitively on the size and energy of the cluster, the elastic and chemical properties of the cluster-substrate combination, and the relative mass of the cluster and substrate atoms. For the 92-atom Cu clusters impacting a Cu substrate, the cluster can form a glob on the surface at low energy, while penetrating the substrate and heavily deforming it at high energies. When the cluster energy exceeds 25 eV/atom, the substrate suffers radiation damage. The 92-atom Al clusters do not much deform Ni substrates, but rather tend to spread epitaxially over the surface, despite the 15% lattice mismatch. For 1-keV collisions, several Al atoms dissociate from the cluster, either reflecting into the vacuum or scattering over the surface. 326-eV Ni clusters embed themselves almost completely within Al substrates and form localized amorphous zones. The potentials for these simulations were derived from the embedded-atom method, although modified to treat the higher-energy events. IAb initioP linear-combination-of-atomic- orbitalsmolecular-orbitals calculations were employed to test these potentials over a wide range of energies. A simple model for the expected macroscopic behavior of cluster-solid interactions is included as an appendix for a comparison with the atomistic description offered by the simulations.

Original languageEnglish (US)
Pages (from-to)4417-4430
Number of pages14
JournalPhysical Review B
Issue number8
StatePublished - 1992

ASJC Scopus subject areas

  • Condensed Matter Physics


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