Modeling Carbon Monoxide on Silicon Substrate

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1

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

2

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?

​the 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.