[lammps-users] Si-H Stillinger weber potential

Dear All,

I am trying to simulate hydrogenated amorphous silicon, and for comparison with the non-hydrogenated case, I need an SW interatomic potential that includes the Si-H interactions. I have noticed a model developed by Kohen and Stillinger that includes this modification[1], but I couldn’t find the LAMMPS potential file based on the publication. I would be grateful if someone could help with the issue.

[1] Kohen, Daniela, John C. Tully, and Frank H. Stillinger. “Modeling the interaction of hydrogen with silicon surfaces.” Surface science 397.1-3 (1998): 225-236.

The potentials folder in the LAMMPS distribution only contains a limited number of potentials, most of those are only included since they are used by the bundled examples.

There are many, many more potentials in the published literature. Some files can be downloaded from databases, others you need to write or generate yourself. The LAMMPS developers have no time to collect those and including them would blow up the LAMMPS distribution massively.

That is why the LAMMPS documentation contains detailed information about the contents of the potential files for most included potentials and for cases like EAM there are also small programs in the tools folder that can be adapted to write out tables as they are needed by some potential files. Since the SW potential is rather simple, it should be straightforward to translate the parameters from the publication you have cited into a file by yourself.

Axel.