I would like to inquire if anyone has worked on the Bismuth-Tellurium-Tin system and if it’s possible to share the interatomic potential for the system. Specifically I want to study Sn growth on Bi2Te3 substrate at room temperature. I find potential for the components but in different alloys. Any information you can provide would be greatly appreciated. Thank you in advance!"
Hi @chandana, I see you mostly post to LAMMPS. Is your question primarily about Bi-Te-Sn interatomic potentials that are compatible with LAMMPS?
You could always use a machine learning universal interatomic potential such as MACE or look into Behler-Parrinello potentials trained to the ternary system.
Hi,
Thank you for your reply. Yes, I need a potential suitable for LAMMPS as I use LAMMPS for my simulations. I will get back to you after I learn about the potentials that you mentioned. Are they suitable for LAMMPS?
OK changed the label so the LAMMPS team can see and respond (while we at the Materials Project have some people who work with LAMMPS, their team is a better source of advice there). Not sure if either ML IAP I mentioned has native LAMMPS support, but there are probably extensions you can find for them
Thanks!
Hi @chandana,
The (main) goal of the forum is mostly about LAMMPS use and issues, not providing “plug and use” models for researchers, especially for “exotic” systems (according to some obscure MD community standards) like yours (sorry).
Bi-Te-Sn is a ternary and quite rare combination I have never seen in the literature. Best you can do is look into the regular repositories like the NIST and the other resources it provides. See here for example.
If none of the models suits your needs, the only option left is to try to parametrize one yourself. The best place to look for the recipes and how-to is obviously the scientific literature. But for a ternary system, know that this is not an easy task.