Potential for metal oxide-supported nanoalloy

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1

Dear LAMMPS users,

I want to simulate a heterogeneous system consisting of a Ni-Pt nanoparticle supported on a γ-Al2O3 surface. Are there any suggestions what type of many-body potentials should I use? Should I use hybrid pair potentials? For now I am only using EAM for free NiPt nanoalloys. But when it comes to Al2O3 and metal-surface interactions, I cannot find any good potentials for this.

One thing I want to clarify is that I don’t necessarily expect the potential to be very accurate. The main purpose is to generate reasonable structures as the initial structures for DFT relaxations.

Best,

Shuang

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yes, this is a case where using pair style hybrid is useful, since you have two separate subsystems.
you don’t really need a good representation of the interaction between the metal and the Al2O3. just some generic lennard-jones interaction with suitable effective radii should do. if you look through the potentials folder of LAMMPS you should find that you could use either EAM plus coul/streitz or SMTBQ

axel.