479936 Molecular Dynamics Determination of the Effects of Correlated Hopping on the Kinetic Monte Carlo Epitaxial Growth Patterns on Ni(111) Versus Ni(100)

Monday, November 14, 2016
Grand Ballroom B (Hilton San Francisco Union Square)
Bach Nguyen, Chemical Engineering, Lafayette College, Easton, PA and Kenneth Haug, Chemistry, Lafayette College, Easton, PA

In this work we use molecular dynamics (MD) to systematically examine and measure the probabilities of correlated adatom motion for Ni adatom growth patterns on base Ni(111) versus base Ni(100) surfaces. The interaction energies are determined by classical-potential total-energy calculations. We examine adatom size effects and temperature dependence over a 100K to 2000K range. Our results indicate that over this range of experimentally interesting temperatures, correlated motion on the Ni(111) surface is indeed very significant, even at low temperatures, while on the Ni(100) surface it is insignificant even at the higher temperatures.

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