Can anyone suggest me how to make a proper potential file for LAMMPS molecular dynamics simulation for Boron Nitride? (BN).
The easiest route you can take is to find some proper paper that already simulated the Boron Nitride with the use of MD and try to reflect the parameters they used, i.e.
- form of the potential
- initial geometry for such lattice
- probably some other things if necessary
Then you are able to validate your results right away at the same conditions as these authors reported and if it all works fine, then you’re ready to delve into your project of interest.
PS. There’s a project called OpenKim which has a tremendous database for different interparticle potentials.
The file format of the potential files for different pair styles is described in the respective pair style documentation. You can then take the parameters from a publication and build a potential file for them.
Sometimes, that requires converting units or computing some derived properties and in the extreme case, even creating some spline tables.
But before doing that, you can consider using potential files bundled with LAMMPS (there are two that are compatible with BN in the potentials folder of the LAMMPS distribution) and there are multiple data bases with potential files specifically focused on manybody potentials that will cover BN materials.
Please always make certain that you validate any potential files, be them provided by others or be it that you created them yourselves.