Hi, all,

In tersoff potential, the mixing rule gives the two parameters A and B as follows: Aij=sqrt(Ai * Aj); Bij=Kij*sqrt(Bi*Bj). For a particular system, what is the value of Kij? I have checked the parameters in SiCGe.tersoff and SiO.tersoff provided in LAMMPS. Kij for Si-C is about 0.977, and Kij for Si-O is about 1.179.

If I study Si-Ti system using tersoff potential, what is the value of Kij?

Best,

Justin