hello
i want to simulate the oxidation of pure metal ( for my case is Nickel) with oxygen molecule using the reax-ff potentiel
in the end of simulation i find that the oxygen is coming and goes in the substrate of pure nickel with out forming oxide
nickel oxyde.ovito (202 KB)
in.nickel (2.02 KB)
hello
i want to simulate the oxidation of pure metal ( for my case is Nickel) with
oxygen molecule using the reax-ff potentiel
in the end of simulation i find that the oxygen is coming and goes in the
substrate of pure nickel with out forming oxide
please note that unless you have some dependable evidence that there
is a bug in LAMMPS, this is a topic for a discussion with your
adviser/supervisor/tutor.
...and before doing that, you should probably do some research in
textbooks and the literature whether the kind of oxidation that you
are expecting is actually happening under the conditions and the time
scale of your simulation. chemistry has a little but more to it than
just sticking some elements somewhere and then it does *poof* and
magic has happened. this is only true for illusions on a stage. 
axel.