Hello all,
I want to create a composite structure made of hafnium dioxide (HfO2) and silica (SiO2). I have the specified potential for these two distinct ionic systems. However, I need to create a composite structure and do further. I do not have an idea of what potential to use to define the interaction between these two compounds (Hf-Si, Hf-O, and so on). If I wish to invoke the Morse potential, how can I set the parameters that make sense? Please note that there are a few studies on LAMMPS that discuss these specific systems.
Any input or directions given would be highly appreciated.
So what potential(s) did these studies use?
Please consider using the COMB potential.
Dear Dr. Axel,
Thank you for the response.
I use a user-defined potential for silica, which works pretty well, and the COMB potential for HfO2. How do you think that I can define the interactions between HfO2 and SiO2? Would you suggest the same COMB for them as well?
Some studies use COMB and others exploit the Active Learned (ML) Gaussian Approximation Potential (GAP) for HfO2.
I think such a setup would be a bad idea since COMB can describe the entire system and thus is strongly preferred over any hybrid setup. For oxides with non-ideal geometry (which a multi component system is by definition) it is also preferable to use a model with charge equilibration. Models without generally struggle to describe the interfaces well.
Dear Dr. Axel,
Thank you for the great suggestion!
Kiran Raj K