Hi M. Wrobel ,
The only interatomic potential that I'm aware of that treats Ni-S interactions is the EAM one developed by A.F. Voter a long time ago [1]. There are a lot of caveats for fitting the B and S parameters due to lack of data, so the transferability of the parameters to your specific problem may not be applicable. In the paper they use a fairly standard EAM form, i.e., embedding + pairwise term, the pairwise term consist of a morse potential and the density function is specified in the paper. Make note that the functional, $F[\rho]$, is defined by minimizing the error between the total energy and a simple universal function for metals described by J. Rose et al. [2]. In the attached pdf I provide the EAM and pairwise parameters listed in table III from [1], but you'll have to read through the paper in more details to construct your LAMMPS EAM file. Hope this helps, let me know if you have additional questions.
Refs.
[1] Article Effects of B and S on Ni3Al Grain Boundaries
[2] Article Universal features of the equation of state of metals
Dear Stefanie,
Thank you very much for the information you have provided. I am looking for this potential to model some effects of electrodeposition. Unfortunately, in our experiments there is no chance to determine the parameters that can be used to match the potential. Therefore, I am looking for some potential tested at least for diluted solutions. I will be grateful for any help you can give me in the future
Yours faithfully
Mirek
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