(no subject)

Hi Dear

I want to simulate TiO2 crystals in lammps, but there wasn’t terssorf potential in lammps, therefore I cant define potential parameters between Ti and O. Please guide me how can I find the potential parameters for it.

Hi Dear
I want to simulate TiO2 crystals in lammps, but there wasn't terssorf
potential in lammps, therefore I cant define potential parameters between Ti
and O. Please guide me how can I find the potential parameters for it.

as usual, a closer look into the published literature is the first
step that should be done even before posting a this kind of question
to a mailing list.

however, in this case, i would also suggest to consider the choice of
model. if you look up the concept of the tersoff potential and
materials where it has been successfully applied, i would be surprised
that there ware many applications to oxide systems, particularly TiO2.

instead i would suggest to search the literature for suitable
alternatives that are more suitable to oxides, where the charge
distribution plays a significant role and particularly defects and
surfaces would require special care to model correctly. LAMMPS
supports quite a large variety of bond-order potentials.

axel.