  Zirconia is well-known for plenty of important morphologys with Zr
coordination varying from sixfold in the octagonal phase to eightfold in the
cubic or tetragonal phase. The development of empirical potentials to describe
these zirconia morphologys is an important issue but a long-standing challenge,
which becomes a bottleneck for the theoretical investigation of large zirconia
structures. In contrast to the standard core-shell model, we develop a new
potential for zirconia through the combination of long-range Coulomb
interaction and bond order Tersoff model. The bond order characteristic of the
Tersoff potential enables it to be well suited for the description of these
zirconia morphologys with different coordination numbers. In particular, the
complex monoclinic phase with two inequivalent oxygens, that is difficult to be
described by most existing empirical potentials, can be well captured by this
newly developed potential. It is shown that this potential can provide
reasonable predictions for most static and dynamic properties of various
zirconia morphologys. Besides its clear physical essence, this potential is at
least one order faster than core-shell based potentials in the molecule
dynamics simulation, as it discards the concept of the ultralight shell that
demands for an extremely small time step. We also provide potential scripts for
the widely used packages GULP and LAMMPS.
