There is another Zr potential (#2) in the same paper which is suitable for the simulation of the bcc Zr and solidification. It is a part of Cu-Zr potentials by Mendelev (see https://openkim.org/id/MO_609260676108_000).

This potential is suitable for the simulation of plastic deformation in the hcp Zr at low temperatures. Note that melting temperature is significantly different from the experimental value. There is another Zr potential (#2) in the same paper which is suitable for the simulation of the bcc Zr and solidification. It is a part of Cu-Zr potentials by Mendelev (see https://openkim.org/id/MO_609260676108_000).

The potential was developed to simulate vitrification in the Cu64.5Zr35.5 alloy. Another model developed with improved fidelity to this vitrification process is [M.I. Mendelev, Y. Sun, F. Zhang C.Z. Wang and K.M. Ho, J. Chem. Phys. 151, 214502 (2019)], see https://openkim.org/id/MO_609260676108_000.

The authors note in the paper that this potential was never intended for serious simulation. An improved Cu-Zr model can be found in KIM item https://openkim.org/id/MO_609260676108_000.

The potential was developed to simulate the solidification/vitrification in the Ni50Zr50 alloy. It can be also used to study the B2-B33 transformation.

All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.

This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.