Potential for Blended HfB2 and ZrB2

Hello Everyone,

I am trying to simulate a blend structure between HfB2 and ZrB2. I have the tersoff potential for HfB2 and ZrB2 respectively. According to LAMMPS manual, For tersoff potential for 3 body interaction 27 entries will be required. I got 17 combination as attached file. I need to know the interactions between Hf and Zr.

Can anyone please suggest how to calculate the potential for a blended structure. Thank you.

Best regards

Potential.xlsx (12.8 KB)

These parameters between Hf and Zr are not something that can be given intuitively. You have to determine the Hf-Zr parameters by fitting to experimental data or electronic structure calculations. More importantly, and more complicatedly, are the tertiary terms between Hf-Zr-B that need to be fitted in the same fashion. Determining these parameters alone is a publication in a journal. If none exist in the Literature, then no one has these parameters and you will have perform the fitting.