HfB2 Simulation

Riaz_Kayser · February 12, 2016, 11:45pm

Hello, I want to simulate HfB2 in lammps. I have the potential from this paper(http://www.sciencedirect.com/science/article/pii/S092702561100262X). But I dont know how to incorporate this potentials with lammps.I will be grateful if anyone could help in this regard. Thanks.

Best regards

Ray_Shan · February 15, 2016, 3:12pm

This is a Tersoff type potential, so please follow the Si.tersoff or SiC.tersoff potential parameter files in the LAMMPS potentials directory and their original Tersoff papers back in 1980s. You will see there are only ~10 parameters.

Ray