in order to do simulate the oxide growth of a pure metal using reax-ff potential
i wonder if the used commands is correct :
pair_style reax/c NULL checkqeq yes
pair_coeff * * ffield.reax Ti O
fix 3 all qeq/reax 1 0.0 10.0 1e-6 reax/c
beause the oxide doesn’t form. the movie shows that the oxygen is come and goes in the substrate of pure titanium with out forming any oxide.
I inform you that, i try the same commands with many other potential of (Fe, Cu, Si ), that have been used to simulate the oxide growth in several papers, but i find the same result; no oxide is formed.
i think that there is a problem in the used commands
thank you in advance