I’m wondering if anyone have experience on GaAs potentials, which is not embedded LAMMPS yet.
There are a few Types of potentials for In-Ga-As alloys depending on objectives of their own, but I found 2 potentials are relatively simple to implement on current LAMMPS.
1st: Karsten Albe, Kai Nordlund, Janne Nord, Antti Kuronen, PRB 66, 2002
2nd: K.Nordlund, J. Nord, J. Frantz, J. Keinoen, Comput. Mat. Sci. 2000.
I’ve some parameters for GaAs according to these papers, but structural properties (c11,c12,c44 in cubic material) are deviated from specified values on paper, but I cannot get a clue where these difference comes from.
(whether MD fluctuation, or mistake in potential implement process)
I’m wondering if anyone has same experience as mine.
I would really appreciate any comment on this.
P.S. I’m not posting potential files, because i’m not sure whether file attachment would help(it may just increase message size). If anyone need the files, please tell me.