Ask about potential for TiO2

Dear LAMMPS users!

I want to simulation the interaction between Ti and O in TiO2 nanoparticle, in LAMMPS Potentials Folder, I can’t find the potential for TiO2. Which potential is suitable for TiO2? Can you sent it for me?

Best wish!

Phong,.

Dear LAMMPS users!

I want to simulation the interaction between Ti and O in TiO2 nanoparticle,
in LAMMPS Potentials Folder, I can't find the potential for TiO2. Which
potential is suitable for TiO2? Can you sent it for me?

actually, there are multiple. e.g. for COMB/COMB-3 and SMTB-Q.
however, you are using the wrong approach here. what you need to do is
the following:

1.) search the literature for similar simulations also using TiO2
nanoparticles and take note which force field (or pair style in LAMMPS
jargon) those simulations have been using and what kind of analysis
was done.

2.) then look up the papers of the individual force field
parameterizations and compare them with your needs. most
parameterizations are not very transferable, i.e. cannot be used
outside a given range of temperature/pressure/density.

3.) take the list of what you have left and compare with available
pair styles in LAMMPS

4.) check if the parameters you need are already included in LAMMPS,
or add them according to the publication of the parameters.

what you are asking for is reversing the process and thus has a high
chance that you either a) pick unsuitable parameters (because they are
bundled with LAMMPS or somebody gives them to you) or b) use a
computation that is far more costly and time consuming than it needs
to be because you chose a force field that computes properties and
details that you don't need.

axel.

> Dear LAMMPS users!
>
> I want to simulation the interaction between Ti and O in TiO2
nanoparticle,
> in LAMMPS Potentials Folder, I can't find the potential for TiO2. Which
> potential is suitable for TiO2? Can you sent it for me?

actually, there are multiple. e.g. for COMB/COMB-3 and SMTB-Q.
however, you are using the wrong approach here. what you need to do is
the following:

Just an addition: there are also a few ReaxFF parameterizations, such as
the one by Huygh et al., which is fitted to both bulk and nanoparticle
systems. But Axel's advice is important, as TiO2 is a rather difficult
material to get right with a classical potential, so you'll always have to
compromise.

Kristof