In LAMMPS potential file there are some materials whose potential files are not available such as zirconia. So how to incorporate the potential for this material. if the potential file is available, if someone has worked with zirconia potential. please shar the zirconia potential file.
@shashi Please understand that the potentials folder in LAMMPS is by no means meant to be a complete collection of supported potentials. There are far too many potentials available and you can find them in places like the NIST Interatomic Potential Database or the OpenKIM database or you can find them in the published literature. What is bundled with LAMMPS is merely included to support the examples and to provide a demonstration of the file formats for different parameter files so that people have a template if they try to create a new parameter file from information in a publication.
That said, are you sure that you cannot use the comb3 pair style with the available parameter files to model Zirconia? Or what specific pair style were you targeting?
I am studying sintering process of zirconia which requires Buckingham + Coulomb pair style. I want to know is there any alternative pair style for this.
@shashi for buckingham + coulomb, you don’t need a potential file but have to enter the parameters with individual pair_coeff commands, similar to lj/cut. There are some combination styles (like lj/cut/coul/long), but for cases that are missing you can use pair style hybrid/overlay
But there are much deeper concerns here. I don’t think you can reliably use the potential you are planning to use for anything but regular bulk crystals. Anything else will likely require some handling of how surfaces and particularly edges and corners are differently polarized than the bulk. Pair style comb3 is far more complex and time consuming and does include performing charge equilibration (which is part of the reason it is so time consuming). This all points to the fact, you need to do a much more thorough survey and study of the relevant published literature. This is not about changing a couple lines in a LAMMPS input file, but about understanding why and about making a scientifically justified choice. That is beyond the scope of this forum and more a topic for a discussion with an adviser or tutor or similar.