The comparative surface patterns formed during submonolayer to multilayer Cu/Ni and Pt/Ni heteroepitaxy upon Ni(100) substrates have been investigated by Molecular Dynamics (MD) simulations using LAMMPS. The simulations are based upon realistic embedded atom potentials. A range of deposition rates, composition order, and temperatures are examined. The Cu/Ni system has bonding energies that result in a tendency to segregate toward subdomains of Ni and Cu, though kinetic effects in the epitaxy trap the development of the system at small subdomain sizes. The Pt/Ni system has bonding energies giving a tendency to intermix completely, while epitaxial kinetic effects modestly interfere with the complete mixing. Other preliminary results find that differences in surface roughness and segregation can be partially controlled via the ordering of deposition and the temperature. For example, a Pt surface layer, which tends to anneal into a flat surface, can be exposed into a rougher Pt-exposed pattern that should give rise to a more catalytically active surface layer. We also compare our current MD work to our previous Kinetic Monte Carlo (KMC) work on submonolayer Cu/Ni and Pt/Ni on Ni(100) surface growth patterns.<br/>

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

2019 Spring National Meeting

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