Reaxff potential

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1

Hello,

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

2

I think you asked about this previously and I pointed out that your are using a ReaxFF parameterization for Ti/O of unknown provenance. Now you are telling me you get the same bad behavior with Fe, Cu, and Si? What potential did you use for these? Try using a properly validated potential, such as the ReaxFF potential provided in examples/reax/FeOH3.