Dear all,
I am trying to deposit Ge atoms on a 2x1 Si (100) sample with the Tersoff potential. I've done the same experiment with the potential of Stillinger Webber without any problems. The only difference is the temperature used, because as Tersoff's potential overestimates the melting temperature of Si and Ge. In the case of Tersoff I used temperatures between 1200 and 2200 K. The deposition rate is 1 atom every 2500 steps. The time step is 1 fs. The sample was previously created with 12 Si layers. The first 4 layers are fixed, the next 4 are rescaled to the stipulated temperature every 500 steps and the last 4 are free.
The code is:
# ------------------------ INITIALIZATION ----------------------------
processors 12 7 1
units metal
boundary p p f
atom_style atomic
newton on
# ----------------------- ATOM DEFINITION ----------------------------
read_data data_dep_term
mass 1 28.085e95
mass 2 28.085
mass 3 28.085
mass 4 72.64
group fixed type 1
group substrater type 2
group substrate type 3
group addatoms type 4
region myblock block 0.0 92.7576 0.0 92.7576 100.00 100.00
# ------------------------ FORCE FIELDS ------------------------------
# Potencial Tersoff
pair_style tersoff
pair_coeff * * SiGe.tersoff Si Si Si Ge
neighbor 0.0 bin
neigh_modify every 1 delay 0 check no
timestep 0.001
run_style verlet
in.si.txt (1.99 KB)