Problem on deposition of oxygen molecule on iron substrate using ReaxFF potential

Hello All

I am using ReaxFF potential (developed by Aryanpour et al., 2010) to simulate deposition of oxygen molecules on iron. When oxygen molecule gets close to iron substrate, the bond between oxygen atoms is broken; however, after a while, these separated oxygen atoms will join together on the substrate with a distance less than equilibrium distance and very high potential energies. It seems that instead of bond creation between oxygen atoms and iron atoms, the oxygen atoms are trying to create a new bond. Could you please help me about this problem? for more information my input file is attached. Thank you.

Best Regards,
Mehrdad Sichani

in.deposit (2.19 KB)

Please get rid of the previous file and consider the new file which is attached. Thank you.

Updated input file.deposit (2.19 KB)

It seems you asking a Q about a particular ReaxFF force field
file, not about LAMMPS.