Vashishta type potential for Al2O3

LAMMPS LAMMPS General Discussion
1

Dear All,

I only found the Vashishta potentials for SiC, SiO and InP systems in the LAMMPS potential library. I did not see the Vashishta potential for Al2O3 system. I want to follow the following reference to modify the SiO potential and change it to Al2O3.

Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano, and José Pedro Rino, Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina, J. Appl. Phys. 103, 083504 (2008)

However, this reference only explains the parameters for Al-O-Al and O-Al-O. What about parameters for O-O-O, Al-Al-Al and other combinations?

Would anyone please give me some suggestions how to generate the Vashishta potential for Al2O3 system?

Thank you in advance.

2

The format of the potential file is documented in the pair style documentation.
As for the missing entries, you have to contact the authors of the publication.

Please note that you need to verify whether the potential was parameterized for the kinds of simulation you want to do.