Modeling Carbon Monoxide on Silicon Substrate

Hi all,

I have the difficulty of using the potential ffield.reax.cho in my simulation. This is my first time using this potential and i find it hard to use this kind of potential. here is my sample script for my potential. I chose the carbon monoxide to physisorbed on the surface of silicon.

pair_style hybrid tersoff reax/c lj/cut 3.0
pair_coeff * * tersoff SiC.tersoff Si NULL NULL
pair_coeff * * reax/c ffield.reax.cho NULL C O
pair_coeff 1 2 lj/cut 2.5 3.0
pair_coeff 1 3 lj/cut 2.5 3.0

The simulation didnt go as expected. WHat do you think is the problem with my choice of potential?

Thanks,
Miq

Hi all,

I have the difficulty of using the potential ffield.reax.cho in my
simulation. This is my first time using this potential and i find it hard
to use this kind of potential. here is my sample script for my potential. I
chose the carbon monoxide to physisorbed on the surface of silicon.

pair_style hybrid tersoff reax/c lj/cut 3.0
pair_coeff * * tersoff SiC.tersoff Si NULL NULL
pair_coeff * * reax/c ffield.reax.cho NULL C O
pair_coeff 1 2 lj/cut 2.5 3.0
pair_coeff 1 3 lj/cut 2.5 3.0

The simulation didnt go as expected. WHat do you think is the problem with
my choice of potential?

‚Äčthe problem is the fact that you are mixing tersoff and reax/c via hybrid.
this is never a good idea. also your lj/cut parameters and cutoff are
"strange" to put it mildly.

axel.