Guidance to start writing script using ReaxFF for alloy oxidation

LAMMPS LAMMPS Beginners
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1

I want to make an oxidation reaction on FeCr alloy using ReaxFF potential, where should I start learning?

2

You have to find the ReaxFF potential file for Fe-Cr-O systems from the literature or to derive the ReaxFF parametrization on your own which is a quite advanced procedure.
Once you have the file, implementing the commands in LAMMPS is quite straightforward.

3

Hi, Thank you so much
Btw I have found the ReaxFF potential file for Fe-Cr-O systems, but I need O2 molecule file, where can I get that?

4

You write it yourself. See the documentation of the “molecule” command.
For ReaxFF you don’t even need to have a Bonds section and correspondingly the Special or Shake related sections.