A variable charge molecular dynamics study of the initial stage of nickel oxidation

The oxidation of nickel single crystals is investigated by using variable charge molecular dynamics. The simulations are performed on three nickel low-index surfaces ((1 0 0), (1 1 0) and (1 1 1)) at temperatures between 300 K and 950 K. The results show that the shape of the oxidation kinetics is independent of the crystallographic orientation and the temperature under the present conditions. The oxide thin film grows according to an island growth mode, this initial stage of oxidation can be divided in three steps: (i) the dissociative chemisorption step (ii) the oxide island nucleation and (iii) the lateral growth of the island. The first step is slowdown/speedup by the surface orientation and temperature. Finally, the simulations show the onset of an oxide layer.