Molecular Dynamics Study of Ni/YSZ Systems Based on Improved Interatomic Model

In the present paper we report development of interatomic model for molecular dynamics (MD) simulations of nickel/yttria-stabilized zirconia (YSZ) systems. The model combines the Tangney-Scandolo dipole model for YSZ, the embedded atom method for Ni, and pairwise Buckingham potentials for interface interactions between Ni and YSZ. We demonstrate that the developed dipole potential reproduces basic bulk and surface properties of YSZ. Results for oxygen diffusion suggest enhanced surface diffusion along the (110) surface. The full model was employed to simulate nickel nanoparticle migration over YSZ support. Results of MD calculations indicate the possibility of particle sliding when binding energy between the support and the particles is around 0.5 J/m 2 .