Help for Sputtering with Lammps


First of all, please address to the LAMMPS mailing list (cc’d) instead of to individuals, thanks.

More comments.

  1. The script is using metal units with LJ parameters in LJ units, which is incorrect.
  2. How can you be sure that the Si slab will be stable and will not lose atoms with
    “pair_style lj/cut 3
    pair_coeff * * 1.0 1.0” ? Same for Ar-Ar and Ar-Si interactions.
  3. I suggest that you decide a pair_style and its parameters first in order to obtain any meaningful results, albeit a test.
  4. It is obvious that you are not able to obtain “the convex parabola trend on the book” with an inappropriate potential parameter set. Also 100 steps in MD is next to nothing.
  5. The whole system is not stable, so discussing the effect of Ar sputtering is almost meaningless.