Force field advice for Gallium Oxide

Dear LAMMPS users,

I would like to do MD simulation to study ion bombardment (Argon) on β-Ga2O3 single crystals, but there is no available potential files for gallium oxide. I am wondering is there have any recommended pair styles that I can use for the Ga2O3 sputtering process? If I have to develop my own potential file, can I please have some suggestions or related papers that I can follow?

I have been looking into COMB, LJ, and Tersoff pair styles, but I am not very confident with any of them. I am quite familiar with DFT calculations for finding parameters, but choosing the most appropriate pair style has been bothering me for a long time. Any suggestions are greatly appreciated. Thanks in advance.


Have a look at the Open KIM project, or this collection of classic Buckingham potentials:


It should be mentioned that these potentials require the use of the CORESHELL package.
Almost all Oxide potentials require some way to model polarization, which makes their use significantly more complex than, say, organic molecules or metals.

The best place to determine what kinds of potentials are suitable for your needs is the published literature. You would look up studies of the same or similar materials and then can look up what kind of force field (and software, if necessary) the authors of those publications used and what kind of accuracy they achieved for what thermodynamic conditions.

Oxides are generally more complicated to model with classical models. You have to be very careful to check that a potential used is suitable for surfaces, simpler models (like Tersoff) may only be applicable to homogeneous bulk systems.