The comparative surface patterns formed during monolayer to multilayer Cu/Ni and Pt/Ni heteroepitaxy upon Ni(100) and Ni(111) substrates are investigated by Molecular Dynamics (MD) simulations using LAMMPS, with realistic embedded atom potentials. A range of deposition rates, composition ratios for the deposition, and temperatures are examined. On the Ni(111) surface the Cu the Cu/Ni alloy has roughly agnostic bond energies vs Cu/Cu and Ni/Ni allowing for random mixing. However, the Pt/Ni alloy is energy favored over Pt/Pt and Ni/Ni and this results in greater mixed pattern formation in the growth domain. On the Ni(100) surface, the Cu/Ni alloy has bond energies that tend toward segregation of the Cu and Ni, while for the Pt/Ni alloy the Pt-Ni bond is deeper than Ni-Ni or Pt-Pt giving a tendency to intermix. For both Ni surfaces, our MD results find that for the Pt/Ni case we find a flattening of the surface, and for the Cu/Ni case we find somewhat rougher surfaces. The surface patterns and roughness can be partially controlled by the deposition rates, composition ratio, and temperature. We also compare the surface patterns to our previous KMC work on submonolayer (100) surface patterns, where we also found regimes of kinetic versus thermodynamic control of the growth patterns.<br/>

Computational molecular dynamics study of heteroepitaxial growth patterns comparing Cu/Ni and Pt/Ni on Ni(111) and Ni(100)

2019 Spring National Meeting

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