The comparative surface patterns formed during submonolayer to multilayer Cu/Ni and Pt/Ni heteroepitaxy upon Ni(100) and Ni(111) 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 and temperatures are examined.  Our preliminary work has found significant correlated mobility of small adatom islands forming on the Ni(111) surface, while very little correlated mobility occurs on the Ni(100) surface.  We test the effects of the MD correlated mobility by comparison to Kinetic Monto Carlo (KMC) calculations in which correlated mobility is excluded to test this limitation of KMC.  The KMC rate constant activation energies are also determined by classical-potential total-energy calculations using the embedded atom method potential as well.  We also compare the (111) surface patterns to our previous KMC work on submonolayer (100) surface patterns. In the previous work we found that diffusion of Cu atoms occurs at a faster rate, and Pt at a slower rate than Ni atoms on the flat Ni(100) surface and the initial nucleation and growth patterns of 2-d islands and that the kinetic versus thermodynamic control of the growth varies as a consequence.  In the current work we use MD to compare with the KMC results of our previous work, and extend our surface growth analysis to the (111) surface as well.<br/>

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

254th National Meeting (2017)

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