Simulation of Reaction-Induced Phase Separation in Surface Alloy

Abstract

Using kinetic Monte Carlo method we simulate the dynamics of biatomic Au 0.3 Ni 0.7 surface alloy separation on Ni(111) due to Ni(CO) 4 out-reaction. The experiment of Vestergaard et al. is modeled by counterbalancing dynamical processes and interactions between reactants. The simulations demonstrate step flow rate increase with CO coverage, c CO , in qualitative agreement with the experiment only for cCO < ∼ 0.45 monolayer. Moreover, we demonstrate both CO influence on reaction process and Au domain formation.

Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations

“…We have used the second order Methfessel-Paxton smearing scheme for the partial occupancies [33] (with smearing parameter 0.15 eV) that has been found to be optimal for reasonable convergences suggesting the electronic entropy contribution of the order of 1 meV. Similar computational formalism was recently applied by us for the proper simulation on Au-Ni alloying upon the Ni(111) substrate [34].…”