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Zirconia is well-known for plenty of important morphologys with Zrcoordination varying from sixfold in the octagonal phase to eightfold in thecubic or tetragonal phase. The development of empirical potentials to describethese zirconia morphologys is an important issue but a long-standing challenge,which becomes a bottleneck for the theoretical investigation of large zirconiastructures. In contrast to the standard core-shell model, we develop a newpotential for zirconia through the combination of long-range Coulombinteraction and bond order Tersoff model. The bond order characteristic of theTersoff potential enables it to be well suited for the description of thesezirconia morphologys with different coordination numbers. In particular, thecomplex monoclinic phase with two inequivalent oxygens, that is difficult to bedescribed by most existing empirical potentials, can be well captured by thisnewly developed potential. It is shown that this potential can providereasonable predictions for most static and dynamic properties of variouszirconia morphologys. Besides its clear physical essence, this potential is atleast one order faster than core-shell based potentials in the moleculedynamics simulation, as it discards the concept of the ultralight shell thatdemands for an extremely small time step. We also provide potential scripts forthe widely used packages GULP and LAMMPS.

A physical description for the monoclinic phase of zirconia based on the Tersoff potential