Effect of cation dopants in zirconia on interfacial properties in nickel/zirconia systems: an atomistic modeling study

Cation doping is often used to stabilize the cubic or tetragonal phase of zirconia for enhanced thermomechanical and electrochemical properties. In the present paper we report a combined density functional theory (DFT) and molecular dynamics study of the effect of Sc, Y, and Ce dopants on properties of Ni/[Formula: see text] interfaces and nickel sintering. First, we develop an MD model that is based on DFT data for various nickel/zirconia interfaces. Then, we employ the model to simulate Ni nanoparticles coalescing on a zirconia surface. The results show the possibility of particle migration by means of fast sliding over the surface when the work of separation is small (